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Nilotinin M4

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3cc1cc(O)c3O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O
InChI	InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79-48)3-18(51)28(22)56/h1-8,24,39-41,48-64H,9H2,(H,65,66)/t24-,39-,40+,41-,48+/m1/s1
InChIKey	YIECMEYDMBZCPR-AAUHFVRHSA-N
Formula	C₄₈H₃₂O₃₁
HBA	30
HBD	17
MW	1104.75
Rotatable Bonds	5
TPSA	520.17
LogP	2.97
Number Rings	9
Number Aromatic Rings	6
Heavy Atom Count	79
Formal Charge	0
Fraction CSP3	0.12
Exact Mass	1104.09
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: 46833715

Nmrshiftdb2: 60048922

Chembl: CHEMBL1096301

No compound-protein relationship available.

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(O4)OC(=O)c7cc(ccc7)Oc8c(C(=O)O6)cc(cc8)Oc9ccccc9

Level: 2

Mol. Weight: 1104.75 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)C(OC(=O)c5ccccc5)C6C(O4)OC(=O)c7cc(ccc7)Oc8c(C(=O)O6)cccc8

Level: 1

Mol. Weight: 1104.75 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC5C(O4)OC(=O)c6cc(ccc6)Oc7c(C(=O)O5)cc(cc7)Oc8ccccc8

Level: 1

Mol. Weight: 1104.75 g/mol

SMILES: c1cccc(c1c23)C(=O)OCC4C(OC(=O)c2cccc3)CC5C(O4)OC(=O)c6cc(ccc6)Oc7c(C(=O)O5)cccc7

Level: 0

Mol. Weight: 1104.75 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1104.75 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.4
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2063593.37
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 269688611.0

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.71
Plasma Protein Binding: 19.12
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: 9.56
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -6272334.16
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -1.81
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: -489471861834.68
Rat (Acute): 2.65
Rat (Chronic Oral): 1048.38
Fathead Minnow: 617854458.8
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: 55051998559.67
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -30603.5
Log(P): -1.04
Log S: -7.86
Log(Vapor Pressure): -1812834063.3
Melting Point: 347.93
pKa Acid: -13209338.13
pKa Basic: -106233.89

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8385
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8385
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	3	0.8321
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	3	0.8321
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8180
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.8180
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8117
Homoserine dehydrogenase	P31116	DHOM_YEAST	Saccharomyces cerevisiae	4	0.8117
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7990
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7990
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7811
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7811
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7672
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7672
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7658
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.7658
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7556
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7556
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	4	0.7539
Hypoxanthine-guanine phosphoribosyltransferase	P00492	HPRT_HUMAN	Homo sapiens	4	0.7539
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7443
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7443
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7421
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7421
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7304
Riboflavin synthase	P0AFU8	RISA_ECOLI	Escherichia coli	4	0.7304
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7179
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7179
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7093
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7093

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