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Nilotinin M5

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O=C(c1cc(O)c(c(c1)O)Oc1c(cc(c(c1O)O)O)C(=O)O)O[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2C([C@@H]1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C55H38O36/c56-19-2-13(3-20(57)32(19)65)50(79)89-46-45-29(11-84-52(81)15-7-22(59)34(67)38(71)30(15)31-16(53(82)88-45)8-23(60)35(68)39(31)72)86-55(91-51(80)14-4-26(63)44(27(64)5-14)87-42-17(49(77)78)9-24(61)36(69)40(42)73)47(46)90-54(83)18-10-25(62)37(70)41(74)43(18)85-28-6-12(48(75)76)1-21(58)33(28)66/h1-10,29,45-47,55-74H,11H2,(H,75,76)(H,77,78)/t29?,45-,46?,47+,55+/m1/s1
InChIKey	VMQDETKABQGXSL-BZYJCHQCSA-N
Formula	C₅₅H₃₈O₃₆
HBA	34
HBD	21
MW	1274.87
Rotatable Bonds	12
TPSA	618.16
LogP	3.47
Number Rings	9
Number Aromatic Rings	7
Heavy Atom Count	91
Formal Charge	0
Fraction CSP3	0.11
Exact Mass	1274.11
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: 162855053

Nmrshiftdb2: 60048941

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6c(cccc6)Oc7ccccc7)C(O4)OC(=O)c8ccc(cc8)Oc9ccccc9

Level: 5

Mol. Weight: 1274.87 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: 1274.87 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(OC(=O)c6ccccc6)C(O4)OC(=O)c7ccc(cc7)Oc8ccccc8

Level: 4

Mol. Weight: 1274.87 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(OC(=O)c5c(cccc5)Oc6ccccc6)C(O4)OC(=O)c7ccc(cc7)Oc8ccccc8

Level: 4

Mol. Weight: 1274.87 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: 1274.87 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: 1274.87 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: 1274.87 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(OC(=O)c5ccccc5)C(O4)OC(=O)c6ccc(cc6)Oc7ccccc7

Level: 3

Mol. Weight: 1274.87 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)CC(O4)OC(=O)c6ccc(cc6)Oc7ccccc7

Level: 3

Mol. Weight: 1274.87 g/mol

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

Level: 2

Mol. Weight: 1274.87 g/mol

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

Level: 2

Mol. Weight: 1274.87 g/mol

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

Level: 2

Mol. Weight: 1274.87 g/mol

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

Level: 2

Mol. Weight: 1274.87 g/mol

SMILES: c1ccccc1Oc(cc2)ccc2C(=O)OC(O3)CCC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1274.87 g/mol

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

Level: 1

Mol. Weight: 1274.87 g/mol

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

Level: 1

Mol. Weight: 1274.87 g/mol

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

Level: 1

Mol. Weight: 1274.87 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1274.87 g/mol

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

Level: 0

Mol. Weight: 1274.87 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1274.87 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.58
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2857667824.35
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 373464099177.37

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.54
Plasma Protein Binding: 8.31
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: Inhibitor

Excretion

Clearance: 8.29
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -8685931336.28
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -3547.1
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: Safe
T. Pyriformis: -677819355037800.5
Rat (Acute): 2.58
Rat (Chronic Oral): 1453861.32
Fathead Minnow: 855602127979.07
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: 76235891358811.66
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -42379549.98
Log(P): -4930.27
Log S: -7.58
Log(Vapor Pressure): -2510409318483.9
Melting Point: -757283.15
pKa Acid: -18292294165.89
pKa Basic: -147160883.52

No predicted protein targets found for this compound.

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