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Cocciferin D1

Family: Plantae - Fagaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)
InChI	InChI=1S/C75H56O47/c76-25-13-28(73(109)117-59-44(17-111-65(101)19-1-29(77)48(91)30(78)2-19)114-74(110)63(120-68(104)22-7-35(83)51(94)36(84)8-22)61(59)118-66(102)20-3-31(79)49(92)32(80)4-20)58(42(90)14-25)113-43-16-27-47(57(100)55(43)98)46-26(15-41(89)54(97)56(46)99)72(108)116-60-45(18-112-71(27)107)115-75(122-70(106)24-11-39(87)53(96)40(88)12-24)64(121-69(105)23-9-37(85)52(95)38(86)10-23)62(60)119-67(103)21-5-33(81)50(93)34(82)6-21/h1-16,44-45,59-64,74-100,110H,17-18H2/t44-,45-,59-,60-,61+,62+,63-,64-,74?,75+/m1/s1
InChIKey	PGOCQSFSPDPTEQ-HUEAXKJUSA-N
Formula	C₇₅H₅₆O₄₇
HBA	47
HBD	26
MW	1709.23
Rotatable Bonds	17
TPSA	790.37
LogP	3.07
Number Rings	12
Number Aromatic Rings	9
Heavy Atom Count	122
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	1708.2
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Quercus coccifera	Fagaceae	Plantae	58335

Showing of synonyms

Ito H, Yamaguchi K, et al. (2002). Dimeric and trimeric hydrolyzable tannins from Quercus coccifera and Quercus suber. Journal of Natural Products,2002,65(3),339-345. [View] [PubMed]

Pubchem: 16131651

No compound-protein relationship available.

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OC(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C8OC(=O)c1ccccc1

Level: 8

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(OC(=O)c1ccccc1)C7OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OCC(OC(=O)c1ccccc1)C8OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OC(OC(=O)c1ccccc1)CC8OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OC(OC(=O)c1ccccc1)C(C8)OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(OC(=O)c1ccccc1)C7OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(OC(=O)c1ccccc1)C7OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(OC(=O)c9ccccc9)C6OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(OC(=O)c9ccccc9)C7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)CC7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(C7)OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OCCC8OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OCC(C8)OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(C8OC(=O)c(c9c67)cccc9)OC(CC8)OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(OC(=O)c9ccccc9)C7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)CC7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(C7)OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(OC(=O)c9ccccc9)C7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)CC7OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(OC(=O)c9ccccc9)C(C7)OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(OC(=O)c9ccccc9)C6OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(OC(=O)c9ccccc9)C6OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(OC(=O)c8ccccc8)C6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)CC6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(C6)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCCC7OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(C7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(CC7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4)OC(=O)c5c(cccc5)Oc(cc6)cc7C(=O)OCC(OCCC8)C8OC(=O)c(c9c67)cccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCCC7OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(C7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(CC7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCCC7OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OCC(C7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(C7OC(=O)c(c8c56)cccc8)OC(CC7)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(OC(=O)c8ccccc8)C6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)CC6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(C6)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(OC(=O)c8ccccc8)C6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)CC6OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(OC(=O)c8ccccc8)C(C6)OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OC(OC(=O)c7ccccc7)C(OC(=O)c8ccccc8)C5OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCCC6OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(C6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(CC6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CC(CO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(OCCC7)C7OC(=O)c(c8c56)cccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(C(CCO2)OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(OCCC7)C7OC(=O)c(c8c56)cccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2COCC(C2OC(=O)c3ccccc3)OC(=O)c4c(cccc4)Oc(cc5)cc6C(=O)OCC(OCCC7)C7OC(=O)c(c8c56)cccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCCC6OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(C6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(CC6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCCC6OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OCC(C6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(C6OC(=O)c(c7c45)cccc7)OC(CC6)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OCC(OC(=O)c7ccccc7)C5OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OC(OC(=O)c7ccccc7)CC5OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OC(OC(=O)c7ccccc7)C(C5)OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)OC(C2OC(=O)c(c5c67)cccc5)COC(=O)c6cc(cc7)Oc8ccccc8

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1709.23 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(OCCC6)C6OC(=O)c(c7c45)cccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(OCCC6)C6OC(=O)c(c7c45)cccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(COC2)CC2OC(=O)c3c(cccc3)Oc(cc4)cc5C(=O)OCC(OCCC6)C6OC(=O)c(c7c45)cccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OCCC5OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OCC(C5)OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(C5OC(=O)c(c6c34)cccc6)OC(CC5)OC(=O)c7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2CC(OC(=O)c3ccccc3)OC(C2OC(=O)c(c4c56)cccc4)COC(=O)c5cc(cc6)Oc7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COC(C2OC(=O)c(c4c56)cccc4)COC(=O)c5cc(cc6)Oc7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(C2)C(OC(=O)c3ccccc3)OC(C2OC(=O)c(c4c56)cccc4)COC(=O)c5cc(cc6)Oc7ccccc7

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(CCO2)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COCC2OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(O2)C(OC(=O)c3ccccc3)CC(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(CO2)C(OC(=O)c3ccccc3)C(OC(=O)c4cccc5)C2COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc(cc3)cc4C(=O)OCC(OCCC5)C5OC(=O)c(c6c34)cccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCOC(C2OC(=O)c(c3c45)cccc3)COC(=O)c4cc(cc5)Oc6ccccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(CC2)OC(C2OC(=O)c(c3c45)cccc3)COC(=O)c4cc(cc5)Oc6ccccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(C2)COC(C2OC(=O)c(c3c45)cccc3)COC(=O)c4cc(cc5)Oc6ccccc6

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCC(CO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CC(CCO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2CC(COC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(O2)CCC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(CO2)CC(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1cccc(c1c23)C(=O)OC4C(OCCC4)COC(=O)c2cc(cc3)Oc5ccccc5

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OCC2CCCCO2

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCOCC2

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1C(=O)OC2CCCOC2

Level: 1

Mol. Weight: 1709.23 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3

Level: 0

Mol. Weight: 1709.23 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1709.23 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1709.23 g/mol

Antimicrobial

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 629776724061840800000000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 82304369207950800000000000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.17
Plasma Protein Binding: 5.68
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 10.44
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -1914213453163846300000000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -781595889702289900000
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Toxic
T. Pyriformis: -149378476115847570000000000000000
Rat (Acute): 120467557009911170
Rat (Chronic Oral): 320403750745477700000000
Fathead Minnow: 188558561218389070000000000000
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Toxic

General Properties

Boiling Point: 16800934582166448000000000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -9339644979101288000000000
Log(P): -1087244770641904900000
Log S: -12.07
Log(Vapor Pressure): -553246255566843400000000000000
Melting Point: -168111708029253550000000
pKa Acid: -4031273032821649400000000000
pKa Basic: -32431468034621517000000000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8714
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8714
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8489
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8489
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8091
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8091
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8047
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8047
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7648
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7648
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7498
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7498
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7193
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7193
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7172
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7172
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7130
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7130

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