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Nilotinin D9

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin
- Subclass: Hellinoyl-Type Ellagitannin

Canonical Smiles	OCC1O[C@H]2OC(=O)c3cc(O)c(c(c3)O)Oc3c(cc(c(c3O)O)O)C(=O)O[C@H]3[C@H](OC(=O)c4cc(Oc5c(C(=O)OC2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(O)c(c4)O)CC1C(C3OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1)cc(c(c2O)O)O)O)O
InChI	InChI=1S/C69H52O43/c70-14-38-48(89)58(109-62(95)16-1-25(71)41(82)26(72)2-16)60-69(105-38)112-64(97)18-6-34(80)56(35(81)7-18)106-55-24(13-33(79)47(88)52(55)93)67(100)108-57-37(104-61(94)19-5-29(75)43(84)36(8-19)103-54-23(68(101)111-60)12-32(78)46(87)51(54)92)9-20-15-102-65(98)21-10-30(76)44(85)49(90)39(21)40-22(11-31(77)45(86)50(40)91)66(99)107-53(20)59(57)110-63(96)17-3-27(73)42(83)28(74)4-17/h1-8,10-13,20,37-38,48,53,57-60,69-93H,9,14-15H2/t20?,37-,38?,48-,53?,57+,58+,59?,60?,69+/m1/s1
InChIKey	NUTSSYJZHXXQMO-CHJBIBAFSA-N
Formula	C₆₉H₅₂O₄₃
HBA	43
HBD	24
MW	1569.13
Rotatable Bonds	5
TPSA	723.61
LogP	2.85
Number Rings	13
Number Aromatic Rings	8
Heavy Atom Count	112
Formal Charge	0
Fraction CSP3	0.19
Exact Mass	1568.19
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. (2010). Hydrolyzable tannins of tamaricaceous plants. III. Hellinoyl- and macrocyclic-type ellagitannins from Tamarix nilotica. Journal of Natural Products,2010,73(5),870-879. [View] [PubMed]

Pubchem: 162817061

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(C4)OC(=O)c7cc(ccc7)Oc8c(cccc8)C(=O)OC9C(OCCC9OC(=O)c1ccccc1)OC(=O)c1ccc(cc1)Oc1c(C(=O)O6)cccc1

Level: 2

Mol. Weight: 1569.13 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(C4)OC(=O)c7cc(ccc7)Oc8c(cccc8)C(=O)OC9C(OCCC9)OC(=O)c1ccc(cc1)Oc1c(C(=O)O6)cccc1

Level: 1

Mol. Weight: 1569.13 g/mol

SMILES: c1cccc(C(=O)O2)c1Oc(cc3)ccc3C(=O)OC(OCCC4OC(=O)c5ccccc5)C4OC(=O)c(cccc6)c6Oc(ccc7)cc7C(=O)OC(C8)C2CC(OC(=O)c9cccc1)C8COC(=O)c(c2c19)cccc2

Level: 1

Mol. Weight: 1569.13 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC5C(C4)OC(=O)c6cc(ccc6)Oc7c(cccc7)C(=O)OC8C(OCCC8)OC(=O)c9ccc(cc9)Oc1c(C(=O)O5)cccc1

Level: 0

Mol. Weight: 1569.13 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1569.13 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: 1432754836621177700000
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 187244297153970480000000

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): -0.04
Plasma Protein Binding: -3.43
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: Non-Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 9.83
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4354878939349344000000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1778148087750633.2
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: -339839385383262160000000000
Rat (Acute): 274066403874.82
Rat (Chronic Oral): 728925796930567600
Fathead Minnow: 428975171041792500000000
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: 38222508208268487000000000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -21247902682160000000
Log(P): -2473506193507400.5
Log S: -10.26
Log(Vapor Pressure): -1258647653651639800000000
Melting Point: -382457949157707200
pKa Acid: -9171235642437232000000
pKa Basic: -73782299132945230000

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8522
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8522
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8350
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	4	0.8350
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8095
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.8095
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8061
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8061
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7612
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7612
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7531
HTH-type transcriptional repressor PurR	P0ACP7	PURR_ECOLI	Escherichia coli	3	0.7531
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7474
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.7474
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7364
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7364
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7263
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7263
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7169
Thymidylate synthase	P0A884	TYSY_ECOLI	Escherichia coli	4	0.7169
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7156
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7156
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7085
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7085
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7052
Small heat shock protein StHsp14.0	Q970D9	Q970D9_SULTO	Sulfurisphaera tokodaii	3	0.7052
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7001
Cyclic GMP-AMP phosphodiesterase SMPDL3A	Q92484	ASM3A_HUMAN	Homo sapiens	2	0.7001

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