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Nilotinin D2

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H](C1OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)OC1OC2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(106-34-13-103-63(97)18-8-28(75)43(83)48(88)36(18)37-19(64(98)107-54(34)56)9-29(76)44(84)49(37)89)112-61(95)16-5-26(73)41(81)32(6-16)104-53-21(11-31(78)46(86)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-27(74)42(82)47(87)35(17)38-20(65(99)108-55)10-30(77)45(85)50(38)90/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33?,34?,52-,54+,55+,56+,57-,58?,67+,68?/m0/s1
InChIKey	RWHMQTYPYXCZDP-PYXLNFASSA-N
Formula	C₆₈H₅₀O₄₄
HBA	44
HBD	25
MW	1571.1
Rotatable Bonds	10
TPSA	743.84
LogP	1.77
Number Rings	12
Number Aromatic Rings	8
Heavy Atom Count	112
Formal Charge	0
Fraction CSP3	0.18
Exact Mass	1570.17
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. (2009). Monomeric and dimeric hydrolysable tannins of Tamarix nilotica. Phytochemistry,2009,70(10),1286-1293. [View] [PubMed]

Pubchem: 163050312

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C(CO4)OC(=O)c6c(cccc6)Oc(ccc7)cc7C(=O)OC(O8)CC(OC(=O)c9ccccc9)C(OC(=O)c1cccc2)C8COC(=O)c(c3c12)cccc3

Level: 5

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CC(OC(=O)c8ccccc8)C(OC(=O)c9cccc1)C7COC(=O)c(c2c19)cccc2

Level: 4

Mol. Weight: 1571.1 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(O8)CCC(OC(=O)c9cccc1)C8COC(=O)c(c2c19)cccc2

Level: 4

Mol. Weight: 1571.1 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC(CO4)OC(=O)c5c(cccc5)Oc(ccc6)cc6C(=O)OC(O7)CCC(OC(=O)c8cccc9)C7COC(=O)c(c1c89)cccc1

Level: 3

Mol. Weight: 1571.1 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: 1571.1 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CC(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 1571.1 g/mol

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

Level: 2

Mol. Weight: 1571.1 g/mol

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

Level: 2

Mol. Weight: 1571.1 g/mol

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

Level: 2

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1Oc(ccc2)cc2C(=O)OC(O3)CCC(OC(=O)c4cccc5)C3COC(=O)c(c6c45)cccc6

Level: 2

Mol. Weight: 1571.1 g/mol

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

Level: 1

Mol. Weight: 1571.1 g/mol

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

Level: 1

Mol. Weight: 1571.1 g/mol

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

Level: 1

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1571.1 g/mol

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

Level: 0

Mol. Weight: 1571.1 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1571.1 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: 11268223165369959000000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1472623456556898800000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.28
Plasma Protein Binding: -2.94
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: 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: Non-Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 10.36
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -34249883428570377000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -13984631830815390
Liver Injury II: Toxic
hERG Blockers: Toxic
Daphnia Maga: 4.05
Micronucleos: Toxic
NR-AhR: Toxic
NR-AR: Safe
NR-AR-LBD: Toxic
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -2672740559035944700000000000
Rat (Acute): 2155454600296.61
Rat (Chronic Oral): 5732793020482527000
Fathead Minnow: 3373766264772055000000000
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: 300609219451549880000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -167108719663389380000
Log(P): -19453429261859090
Log S: -9.6
Log(Vapor Pressure): -9898910919675160000000000
Melting Point: -3007923612496809000
pKa Acid: -72129184952295890000000
pKa Basic: -580277036351733760000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.9011
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.9011
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8501
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8501
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8459
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8459
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8228
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8228
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8196
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.8196
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8156
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.8156
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8053
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8053
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7439
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7439
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7266
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.7266
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7163
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7163
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	4	0.7100
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	4	0.7100
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7084
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7084

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