ANPDB

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Remurin B

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Tannin

Canonical Smiles	OC1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([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/C41H30O27/c42-14-2-10(3-15(43)24(14)48)37(58)67-34-33-21(8-63-38(59)11-5-17(45)26(50)29(53)22(11)23-12(39(60)66-33)6-18(46)27(51)30(23)54)65-41(62)35(34)68-40(61)13-7-19(47)28(52)31(55)32(13)64-20-4-9(36(56)57)1-16(44)25(20)49/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21?,33-,34+,35+,41?/m1/s1
InChIKey	ZZEDZBYOOXYHBR-HMZODOOTSA-N
Formula	C₄₁H₃₀O₂₇
HBA	26
HBD	16
MW	954.66
Rotatable Bonds	7
TPSA	464.41
LogP	1.59
Number Rings	7
Number Aromatic Rings	5
Heavy Atom Count	68
Formal Charge	0
Fraction CSP3	0.15
Exact Mass	954.1
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: 162982978

Nmrshiftdb2: 60055360

No compound-protein relationship available.

SMILES: c1ccccc1Oc(cccc2)c2C(=O)OC(CO3)C(OC(=O)c4ccccc4)C(OC(=O)c5cccc6)C3COC(=O)c(c7c56)cccc7

Level: 3

Mol. Weight: 954.66 g/mol

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

Level: 2

Mol. Weight: 954.66 g/mol

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

Level: 2

Mol. Weight: 954.66 g/mol

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

Level: 1

Mol. Weight: 954.66 g/mol

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

Level: 1

Mol. Weight: 954.66 g/mol

SMILES: c1ccccc1Oc2ccccc2

Level: 1

Mol. Weight: 954.66 g/mol

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

Level: 0

Mol. Weight: 954.66 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 954.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.52
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 6710.51
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 877985.34

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.34
Plasma Protein Binding: 7.53
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: 10.59
Organic Cation Transporter 2: Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -20408.66
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.27
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: -1593492280.14
Rat (Acute): 2.55
Rat (Chronic Oral): 5.68
Fathead Minnow: 2011457.69
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: 179211094.99
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -94.65
Log(P): 1.36
Log S: -6.03
Log(Vapor Pressure): -5901371.62
Melting Point: 347.98
pKa Acid: -42969.67
pKa Basic: -313.73

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	3	0.9315
Carbonic anhydrase 4	Q64444	CAH4_MOUSE	Mus musculus	3	0.9315
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.9138
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.9138
NADPH dehydrogenase 1	Q02899	OYE1_SACPS	Saccharomyces pastorianus	3	0.8369
NADPH dehydrogenase 1	Q02899	OYE1_SACPS	Saccharomyces pastorianus	3	0.8369
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.8068
Protocatechuate 3,4-dioxygenase beta chain	P00437	PCXB_PSEPU	Pseudomonas putida	3	0.8068
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7964
NAD-capped RNA hydrolase NudC	P32664	NUDC_ECOLI	Escherichia coli	3	0.7964
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7912
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7912
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7703
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7703
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.7674
rRNA N-glycosylase	D9J2T9	D9J2T9_MOMBA	Momordica balsamina	3	0.7674
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7665
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.7665
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7640
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7640
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7636
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7636
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7544
UTP-monosaccharide-1-phosphate uridylyltransferase	D3G6S4	D3G6S4_LEIMA	Leishmania major	3	0.7544
Neopullulanase 2	Q08751	NEPU2_THEVU	Thermoactinomyces vulgaris	3	0.7447
Neopullulanase 2	Q08751	NEPU2_THEVU	Thermoactinomyces vulgaris	3	0.7447
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7431
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.7431
Dihydropteroate synthase	Q81VW8	Q81VW8_BACAN	Bacillus anthracis	3	0.7427
Dihydropteroate synthase	Q81VW8	Q81VW8_BACAN	Bacillus anthracis	3	0.7427
Shikimate dehydrogenase (NADP(+))	P56119	AROE_HELPY	Helicobacter pylori	3	0.7387
Shikimate dehydrogenase (NADP(+))	P56119	AROE_HELPY	Helicobacter pylori	3	0.7387
L-lactate dehydrogenase A chain	P13491	LDHA_RABIT	Oryctolagus cuniculus	3	0.7230
L-lactate dehydrogenase A chain	P13491	LDHA_RABIT	Oryctolagus cuniculus	3	0.7230
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7134
Polymerase acidic protein	Q5EP34	Q5EP34_9INFA	Influenza A virus	3	0.7134
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7131
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic	Q43088	RBCMT_PEA	Pisum sativum	3	0.7131
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7122
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7122
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	3	0.7108
3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	HMDH_HUMAN	Homo sapiens	3	0.7108
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7048
Serine/threonine-protein kinase 24	Q9Y6E0	STK24_HUMAN	Homo sapiens	3	0.7048
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7046
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7046
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7042
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	3	0.7042
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	4	0.7034
NAD(P)H dehydrogenase [quinone] 1	P15559	NQO1_HUMAN	Homo sapiens	4	0.7034
14-3-3 protein gamma	P61981	1433G_HUMAN	Homo sapiens	3	0.7025
14-3-3 protein gamma	P61981	1433G_HUMAN	Homo sapiens	3	0.7025
Thymidylate synthase	P04818	TYSY_HUMAN	Homo sapiens	4	0.7018
Thymidylate synthase	P04818	TYSY_HUMAN	Homo sapiens	4	0.7018
dTDP-4-dehydrorhamnose 3,5-epimerase	A0A6L7H6N0	A0A1S0QLH9_BACAN	Bacillus anthracis	4	0.7009
dTDP-4-dehydrorhamnose 3,5-epimerase	A0A6L7H6N0	A0A1S0QLH9_BACAN	Bacillus anthracis	4	0.7009

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