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3-methoxyellagic acid 4,4'-disulphate

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

Canonical Smiles	COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OS(=O)(=O)O[Na])O)OS(=O)(=O)O[Na]
InChI	InChI=1S/C15H8O14S2.2Na/c1-25-11-7(29-31(22,23)24)3-5-9-8-4(15(18)27-13(9)11)2-6(28-30(19,20)21)10(16)12(8)26-14(5)17;;/h2-3,16H,1H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKey	HMVHLVWYDAVYEC-UHFFFAOYSA-L
Formula	C₁₅H₆Na₂O₁₄S₂
HBA	14
HBD	1
MW	520.31
Rotatable Bonds	7
TPSA	195.08
LogP	-0.35
Number Rings	4
Number Aromatic Rings	4
Heavy Atom Count	33
Formal Charge	0
Fraction CSP3	0.07
Exact Mass	519.9
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Reaumuria vermiculata	Tamaricaceae	Plantae	1518163

Showing of synonyms

Nawwar MA, Ayoub NA, et al. (2012). Cytotoxic ellagitannins from Reaumuria vermiculata. Fitoterapia,2012,83(7),1256-1266. [View] [PubMed]

Pubchem: 162817055

No compound-protein relationship available.

SMILES: c12c3c4c(=O)oc2cccc1c(=O)oc3ccc4

Level: 0

Mol. Weight: 520.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.8
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.750
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.46

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.380
Plasma Protein Binding: 15.37
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Inhibitor
CYP 1A2 Inhibitor: Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 4.390
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Toxic
Bee: Safe
Bioconcentration Factor: 0.980
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Toxic
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.280
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 8.330
Micronucleos: Toxic
NR-AhR: Safe
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: -75.240
Rat (Acute): 2.460
Rat (Chronic Oral): 1.840
Fathead Minnow: 6.330
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 541.190
Hydration Free Energy: -3.840
Log(D) at pH=7.4: 0.910
Log(P): 2.45
Log S: -4.06
Log(Vapor Pressure): -8.76
Melting Point: 188.4
pKa Acid: 5.32
pKa Basic: -3.18

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9496
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.9496
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	3	0.8853
Beta-galactoside-specific lectin 4	Q6ITZ3	ML4_VISAL	Viscum album	3	0.8853
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8452
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8452
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8401
2',3'-cyclic-nucleotide 3'-phosphodiesterase	P16330	CN37_MOUSE	Mus musculus	3	0.8401
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.8378
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	3	0.8378
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1	O50008	METE1_ARATH	Arabidopsis thaliana	3	0.8321
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase 1	O50008	METE1_ARATH	Arabidopsis thaliana	3	0.8321
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.8246
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	Q9Y233	PDE10_HUMAN	Homo sapiens	3	0.8246
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8131
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	3	0.8131
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8014
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8014
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7862
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7862
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7860
Serine/threonine-protein kinase SKY1	Q03656	SKY1_YEAST	Saccharomyces cerevisiae	3	0.7860
cAMP-dependent protein kinase type II-beta regulatory subunit	P12369	KAP3_RAT	Rattus norvegicus	3	0.7630
cAMP-dependent protein kinase type II-beta regulatory subunit	P12369	KAP3_RAT	Rattus norvegicus	3	0.7630
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.7615
Cytosolic purine 5'-nucleotidase	P49902	5NTC_HUMAN	Homo sapiens	3	0.7615
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7492
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7492
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7470
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7470
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7439
Aldo-keto reductase family 1 member B1	P15121	ALDR_HUMAN	Homo sapiens	3	0.7439
cGMP-dependent protein kinase 1	Q13976	KGP1_HUMAN	Homo sapiens	3	0.7421
cGMP-dependent protein kinase 1	Q13976	KGP1_HUMAN	Homo sapiens	3	0.7421
Peptide deformylase 1B, chloroplastic/mitochondrial	Q9FUZ2	DEF1B_ARATH	Arabidopsis thaliana	3	0.7400
Peptide deformylase 1B, chloroplastic/mitochondrial	Q9FUZ2	DEF1B_ARATH	Arabidopsis thaliana	3	0.7400
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7348
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7348
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7306
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7306
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7191
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7191
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7189
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7189
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	3	0.7158
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	3	0.7158
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7130
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7130
Nucleoprotein	P33469	NCAP_CVHOC	Human coronavirus OC43	3	0.7125
Nucleoprotein	P33469	NCAP_CVHOC	Human coronavirus OC43	3	0.7125
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7080
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha	Q04631	FNTA_RAT	Rattus norvegicus	3	0.7080
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7063
Polymerase acidic protein	C3W5S0	C3W5S0_I09A0	Influenza A virus	2	0.7063
Hydroxymethylglutaryl-CoA synthase	Q9FD71	HMGCS_ENTFL	Enterococcus faecalis	2	0.7059
Hydroxymethylglutaryl-CoA synthase	Q9FD71	HMGCS_ENTFL	Enterococcus faecalis	2	0.7059
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.7017
ATP-dependent molecular chaperone HSP82	P02829	HSP82_YEAST	Saccharomyces cerevisiae	3	0.7017
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7015
Tyrosine-protein kinase Lck	P06239	LCK_HUMAN	Homo sapiens	3	0.7015
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7000
Pantothenate kinase	P9WPA7	COAA_MYCTU	Mycobacterium tuberculosis	3	0.7000

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