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Nilotinin D10

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	OCC1O[C@@H](OC(=O)c2cc(O)c(c(c2)Oc2c(cc(c(c2O)O)O)C(=O)O[C@@H]2[C@@H](OC3[C@H](C2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)[C@H](C([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O
InChI	InChI=1S/C75H56O49/c76-15-40-53(98)61(119-66(105)18-2-26(77)44(89)27(78)3-18)63(121-72(111)24-13-36(87)51(96)56(101)58(24)114-38-9-17(65(103)104)1-32(83)47(38)92)74(116-40)124-69(108)21-8-33(84)48(93)39(10-21)115-59-25(14-37(88)52(97)57(59)102)73(112)122-64-62(120-67(106)19-4-28(79)45(90)29(80)5-19)60-41(117-75(64)123-68(107)20-6-30(81)46(91)31(82)7-20)16-113-70(109)22-11-34(85)49(94)54(99)42(22)43-23(71(110)118-60)12-35(86)50(95)55(43)100/h1-14,40-41,53,60-64,74-102H,15-16H2,(H,103,104)/t40?,41?,53-,60-,61?,62?,63+,64+,74+,75+/m1/s1
InChIKey	CBDZTDQRQIGPJC-JIHARFHHSA-N
Formula	C₇₅H₅₆O₄₉
HBA	48
HBD	28
MW	1741.22
Rotatable Bonds	18
TPSA	830.83
LogP	2.69
Number Rings	12
Number Aromatic Rings	9
Heavy Atom Count	124
Formal Charge	0
Fraction CSP3	0.16
Exact Mass	1740.19
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Tamarix nilotica	Tamaricaceae	Plantae	189799

Showing of synonyms

Orabi MA, Taniguchi S, et al. (2013). Hydrolyzable tannins of tamaricaceous plants. V. Structures of monomeric-trimeric tannins and cytotoxicity of macrocyclic-type tannins isolated from Tamarix nilotica. Journal of Natural Products,2013,76(5),947-956. [View] [PubMed]

Pubchem: 162864303

Nmrshiftdb2: 60048936

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC9OCCC(OC(=O)c1ccccc1)C9OC(=O)c1c(cccc1)Oc1ccccc1

Level: 8

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC9OCCC(OC(=O)c1ccccc1)C9OC(=O)c1ccccc1

Level: 7

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5cc(ccc5)Oc(cccc6)c6C(=O)OC(CO7)C(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5cc(ccc5)Oc(cccc6)c6C(=O)OC(C(O7)OC(=O)c8ccccc8)CC(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 7

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC(OCCC9)C9OC(=O)c1c(cccc1)Oc1ccccc1

Level: 7

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC8OCCC(OC(=O)c9ccccc9)C8OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC8OCCC(OC(=O)c9ccccc9)C8OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC(OCCC9)C9OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC(OCC9)CC9OC(=O)c1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5cc(ccc5)Oc(cccc6)c6C(=O)OC(CO7)CC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCCC8)C8OC(=O)c9c(cccc9)Oc1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCCC8)C8OC(=O)c9c(cccc9)Oc1ccccc1

Level: 6

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC7OCCC(OC(=O)c8ccccc8)C7OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCCC8)C8OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCC8)CC8OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCCC8)C8OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(OCC8)CC8OC(=O)c9ccccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(C(O4)OC(=O)c6ccccc6)OC(=O)c7c(cccc7)Oc(ccc8)cc8C(=O)OC9CCCCO9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OCCC3)OC(=O)c4cc(ccc4)Oc(cccc5)c5C(=O)OC(CO6)CC(OC(=O)c7cccc8)C6COC(=O)c(c9c78)cccc9

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5cc(ccc5)Oc6ccccc6

Level: 5

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(OCCC7)C7OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(OCC7)CC7OC(=O)c8ccccc8

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(C(O4)OC(=O)c5ccccc5)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC8CCCCO8

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC8CCCCO8

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C(O3)OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C(OC(=O)c6cccc7)C3COC(=O)c(c8c67)cccc8

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OC(=O)c4ccccc4)CCOC3OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC3OCCC(OC(=O)c4ccccc4)C3OC(=O)c5ccccc5

Level: 4

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OCCC3)OC(=O)c4cc(ccc4)Oc5ccccc5

Level: 4

Mol. Weight: 1741.22 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: 1741.22 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC7CCCCO7

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)C(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(C(O3)OC(=O)c4ccccc4)CC(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)CCOC2OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC3C(OCCC3)OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(COCC3)C3OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(OCCC3)C3OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(OCC3)CC3OC(=O)c4ccccc4

Level: 3

Mol. Weight: 1741.22 g/mol

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

Level: 2

Mol. Weight: 1741.22 g/mol

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

Level: 2

Mol. Weight: 1741.22 g/mol

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

Level: 2

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)CC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2CC(OCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2C(OCCC2)OC(=O)c3ccccc3

Level: 2

Mol. Weight: 1741.22 g/mol

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

Level: 2

Mol. Weight: 1741.22 g/mol

SMILES: O1CCCCC1OC(=O)c2cc(ccc2)Oc3ccccc3

Level: 2

Mol. Weight: 1741.22 g/mol

SMILES: C1OCCCC1OC(=O)c2c(cccc2)Oc3ccccc3

Level: 2

Mol. Weight: 1741.22 g/mol

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

Level: 1

Mol. Weight: 1741.22 g/mol

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

Level: 1

Mol. Weight: 1741.22 g/mol

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

Level: 1

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2CCOCC2

Level: 1

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2CCCOC2

Level: 1

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1C(=O)OC2CCCCO2

Level: 1

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1741.22 g/mol

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

Level: 0

Mol. Weight: 1741.22 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1741.22 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1741.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 1298834578865152000000000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 169742410038306330000000000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.27
Plasma Protein Binding: -3.48
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: 9.72
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -3947823952265256700000000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1611943616304304600000
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: -308074324886089160000000000000000
Rat (Acute): 248449189568957860
Rat (Chronic Oral): 660792458715804000000000
Fathead Minnow: 388878587231297500000000000000
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: 34649819244894564000000000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -19261840980926270000000000
Log(P): -2242305735541917500000
Log S: -10.9
Log(Vapor Pressure): -1141001044799701000000000000000
Melting Point: -346709276351190850000000
pKa Acid: -8313991136782033000000000000
pKa Basic: -66885812531860860000000000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Inositol polyphosphate multikinase	P07250	IPMK_YEAST	Saccharomyces cerevisiae	4	0.7002
Inositol polyphosphate multikinase	P07250	IPMK_YEAST	Saccharomyces cerevisiae	4	0.7002

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