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Nilotinin M7

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	O=C(c1cc(O)c(c(c1)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(c1Oc1c(O)cc(cc1O)C(=O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChI	InChI=1S/C48H34O31/c49-17-3-12(4-18(50)29(17)58)43(68)77-40-39-26(10-73-45(70)14-7-21(53)31(60)34(63)27(14)28-15(46(71)76-39)8-22(54)32(61)35(28)64)74-48(79-44(69)13-5-19(51)30(59)20(52)6-13)41(40)78-47(72)16-9-23(55)33(62)36(65)37(16)75-38-24(56)1-11(42(66)67)2-25(38)57/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26?,39-,40?,41+,48+/m1/s1
InChIKey	BPQORPJIFMFHKS-YVEDIBGISA-N
Formula	C₄₈H₃₄O₃₁
HBA	30
HBD	18
MW	1106.77
Rotatable Bonds	9
TPSA	531.17
LogP	2.57
Number Rings	8
Number Aromatic Rings	6
Heavy Atom Count	79
Formal Charge	0
Fraction CSP3	0.12
Exact Mass	1106.11
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: 163021238

Nmrshiftdb2: 60048939

No compound-protein relationship available.

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: 1106.77 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: 1106.77 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: 1106.77 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: 1106.77 g/mol

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

Level: 2

Mol. Weight: 1106.77 g/mol

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

Level: 2

Mol. Weight: 1106.77 g/mol

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

Level: 2

Mol. Weight: 1106.77 g/mol

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

Level: 2

Mol. Weight: 1106.77 g/mol

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

Level: 1

Mol. Weight: 1106.77 g/mol

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

Level: 1

Mol. Weight: 1106.77 g/mol

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

Level: 1

Mol. Weight: 1106.77 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 1106.77 g/mol

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

Level: 0

Mol. Weight: 1106.77 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 1106.77 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.54
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1493678.92
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 195207246.81

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.27
Plasma Protein Binding: 1.51
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: 10.31
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4540065.83
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -0.71
Liver Injury II: Toxic
hERG Blockers: Safe
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: -354291738331.09
Rat (Acute): 2.6
Rat (Chronic Oral): 758.54
Fathead Minnow: 447217879.24
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: 39847986032.05
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -22150.63
Log(P): -0.64
Log S: -7.68
Log(Vapor Pressure): -1312174132.64
Melting Point: 365.8
pKa Acid: -9561222.62
pKa Basic: -76890.61

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8488
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8488
NADPH dehydrogenase 1	Q02899	OYE1_SACPS	Saccharomyces pastorianus	3	0.8057
NADPH dehydrogenase 1	Q02899	OYE1_SACPS	Saccharomyces pastorianus	3	0.8057
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7483
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7483
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7480
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7480
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7457
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7457
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7282
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7282
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	3	0.7216
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	3	0.7216
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7001
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7001

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