Guineenoside C - Compound Card

Guineenoside C

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Guineenoside C

Structure
Zoomed Structure
  • Family: Plantae - Piperaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles [C@@H]1([C@H](C[C@]2([C@H]([C@@]1(CO)C)CC[C@@]1(C)[C@]3(C)C[C@H]([C@]4(C(=C)OC5OCC(O)C(OC6C(C(C(C(O6)C)OC6C(C(C(C(O6)C)O)O)O)O)O)C5O)C(C3=CC[C@H]21)CC(CC4)(C)C)O)C)O)OC1OC(C(O)C(OC2C(C(C(C(O2)C)OC2OCC(O)C(O)C2O)OC2C(C(C(C(O2)C)OC2OCC(O)C(O)C2OC2OCC(O)C(OC3C(C(C(C(O3)C)O)O)O)C2O)O)O)O)C1O)C
InChI InChI=1S/C87H142O45/c1-28-45(95)50(100)55(105)75(117-28)124-63-31(4)120-77(57(107)52(63)102)128-66-40(92)25-114-73(59(66)109)123-34(7)87-19-18-82(8,9)20-36(87)35-14-15-43-83(10)21-37(89)71(84(11,27-88)42(83)16-17-85(43,12)86(35,13)22-44(87)94)132-80-61(111)68(47(97)30(3)119-80)129-79-62(112)69(65(33(6)122-79)126-72-54(104)48(98)38(90)23-113-72)130-78-58(108)53(103)64(32(5)121-78)125-81-70(49(99)39(91)24-116-81)131-74-60(110)67(41(93)26-115-74)127-76-56(106)51(101)46(96)29(2)118-76/h14,28-33,36-81,88-112H,7,15-27H2,1-6,8-13H3/t28?,29?,30?,31?,32?,33?,36?,37-,38?,39?,40?,41?,42+,43+,44+,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71-,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,83-,84-,85+,86+,87+/m0/s1
InChIKey DNKRZQFLFFAWED-OSYLIMOASA-N
Formula C87H142O45
HBA 45
HBD 25
MW 1908.05
Rotatable Bonds 22
TPSA 690.35
LogP -8.47
Number Rings 15
Number Aromatic Rings 0
Heavy Atom Count 132
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 1906.88
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Piper guineense Piperaceae Plantae 511543

Showing of synonyms

  • Le Doux Kamto E, Noté OP, et al. (2021). Glycosides of polygalacic acid from the stem barks of Piper guineense Schum and Thonn.. Carbohydrate research,2021, 507, 108374. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(C1)OCC(OC2CCCCO2)C1OC(OC1)CCC1OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 10

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OCC1)CC1OC(OC1)CCC1OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 9

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(C1)OCC(OC2CCCCO2)C1OC(OC1)CCC1OC(OCCC1)C1OC1CCCCO1

Level: 9

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(C9)OCC(OC1CCCCO1)C9OC(OC1)CCC1OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 9

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OCC1)CC1OC(OC1)CCC1OC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(C1)OCC(OC2CCCCO2)C1OC(OC1)CCC1OC1CCCCO1

Level: 8

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC(OC1)CCC1OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 8

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(C9)OCC(OC1CCCCO1)C9OC(OC1)CCC1OC(OCCC1)C1OC1CCCCO1

Level: 8

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(C8)OCC(OC9CCCCO9)C8OC(OC1)CCC1OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 8

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OCC1)CC1OC(OC1)CCC1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(C1)OCC(OC2CCCCO2)C1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC(OC1)CCC1OC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(C9)OCC(OC1CCCCO1)C9OC(OC1)CCC1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(C8)OCC(OC9CCCCO9)C8OC(OC1)CCC1OC(OCCC1)C1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(C7)OCC(OC8CCCCO8)C7OC(OC9)CCC9OC(OCCC1)C1OC(OCC1)CC1OC1CCCCO1

Level: 7

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(C9)OCC(OC1CCCCO1)C9OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(C8)OCC(OC9CCCCO9)C8OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC(OC8)CCC8OC(OCCC9)C9OC(OCC1)CC1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(C7)OCC(OC8CCCCO8)C7OC(OC9)CCC9OC(OCCC1)C1OC1CCCCO1

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC(C2)OCC(OC3CCCCO3)C2OC(OC4)CCC4OC(OCCC5)C5OC(OCC6)CC6OC7CCCCO7

Level: 6

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(C8)OCC(OC9CCCCO9)C8OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC(OC8)CCC8OC(OCCC9)C9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(C7)OCC(OC8CCCCO8)C7OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC4CCC(OC4)OC5CC(OCC5)OC6CCOCC6

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC(OCCC4)C4OC(OCC5)CC5OC6CCCCO6

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC(C2)OCC(OC3CCCCO3)C2OC(OC4)CCC4OC(OCCC5)C5OC6CCCCO6

Level: 5

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CCC(OC2)OC3CC(OCC3)OC(=C)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(C7)OCC(OC8CCCCO8)C7OC9CCCCO9

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3C(OCCC3)OC4CCC(OC4)OC5CCOCC5

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCC(OC3)OC4CC(OCC4)OC5CCOCC5

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC(OCCC4)C4OC5CCCCO5

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC(C2)OCC(OC3CCCCO3)C2OC(OC4)CCC4OC5CCCCO5

Level: 4

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=C)OC(OCC6)CC6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OCC7)CC7OC8CCCCO8

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCC(OC3)OC4CCOCC4

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2C(OC3CCCCO3)COC(C2)OC4CCOCC4

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(COCC2)C2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1OCCCC1OC(OCCC2)C2OC(OCC3)CC3OC4CCCCO4

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC(OCC2)CC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC(=C)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OCC6)CC6OC7CCCCO7

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCOCC3

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2C(OCCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC2C(COCC2)OC3CCCCO3

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC(OC2)CCC2OC3CCCCO3

Level: 2

Mol. Weight: 1908.05 g/mol

Structure

SMILES: O1CCCCC1OC(=C)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 1908.05 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1908.05 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.04
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
1569135820450260800000000000000000
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
205067589578274400000000000000000000

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.21
Plasma Protein Binding
89.29
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.11
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
-4769407390274514000000000000000000
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1947405862888601000000000000
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.05
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Toxic
NR-TR
Toxic
T. Pyriformis
-Infinity
Rat (Acute)
300154044400909500000000
Rat (Chronic Oral)
798310076858761200000000000000
Fathead Minnow
469807997593503340000000000000000000
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
41860807656250923000000000000000000000
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-23270431583521887000000000000000
Log(P)
-2708952820005771400000000000
Log S
-1.78
Log(Vapor Pressure)
-1378455303322045800000000000000000000
Melting Point
-418863178568938740000000000000
pKa Acid
-10044220975838005000000000000000000
pKa Basic
-80805444608864540000000000000000

No predicted protein targets found for this compound.

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