3-mono methoxy ellagic 4-sodium sulphate - Compound Card

3-mono methoxy ellagic 4-sodium sulphate

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3-mono methoxy ellagic 4-sodium sulphate

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Ellagitannin
Canonical Smiles COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)O)OS(=O)(=O)O[Na]
InChI InChI=1S/C15H8O11S.Na/c1-23-11-7(26-27(20,21)22)3-5-9-8-4(14(18)25-13(9)11)2-6(16)10(17)12(8)24-15(5)19;/h2-3,16-17H,1H3,(H,20,21,22);/q;+1/p-1
InChIKey ZUZIQMONBCBEFN-UHFFFAOYSA-M
Formula C15H7NaO11S
HBA 11
HBD 2
MW 418.27
Rotatable Bonds 4
TPSA 162.71
LogP 0.63
Number Rings 4
Number Aromatic Rings 4
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.07
Exact Mass 417.96
Number of Lipinski Rule Violations 1
# 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: 163049963

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 418.27 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.67
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.800
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.97

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.260
Plasma Protein Binding
32.39
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
6.510
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.730
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.470
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.610
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
-2.560
Rat (Acute)
2.370
Rat (Chronic Oral)
2.320
Fathead Minnow
5.360
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
528.170
Hydration Free Energy
-6.190
Log(D) at pH=7.4
0.800
Log(P)
1.77
Log S
-4.08
Log(Vapor Pressure)
-7.74
Melting Point
195.91
pKa Acid
7.43
pKa Basic
1.75
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.9388
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.9388
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.9013
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.9013
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.8850
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.8850
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8735
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8735
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8483
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8483
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8482
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8482
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.8357
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.8357
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8333
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8333
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8093
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8093
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8018
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8018
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8004
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.8004
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7909
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7909
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.7888
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.7888
IAG-nucleoside hydrolase Q9GPQ4 Q9GPQ4_TRYVI Trypanosoma vivax 4 0.7825
IAG-nucleoside hydrolase Q9GPQ4 Q9GPQ4_TRYVI Trypanosoma vivax 4 0.7825
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7818
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7818
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 4 0.7801
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 4 0.7801
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7775
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7775
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7766
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 4 0.7766
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7701
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7701
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7653
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7653
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7652
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7652
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 3 0.7521
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 3 0.7521
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7511
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7511
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7496
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7496
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7481
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7481
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7443
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7443
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7441
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7441
Nucleoprotein P33469 NCAP_CVHOC Human coronavirus OC43 3 0.7430
Nucleoprotein P33469 NCAP_CVHOC Human coronavirus OC43 3 0.7430
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7365
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7365
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 5 0.7354
Non-receptor tyrosine-protein kinase TYK2 P29597 TYK2_HUMAN Homo sapiens 5 0.7354
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7341
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7341
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7301
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7301
Putative secreted protein C9Z6T8 C9Z6T8_STRSW Streptomyces scabiei 4 0.7297
Putative secreted protein C9Z6T8 C9Z6T8_STRSW Streptomyces scabiei 4 0.7297
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7268
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7268
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7246
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7246
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7240
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7240
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.7225
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.7225
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7217
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7217
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 3 0.7192
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 3 0.7192
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 3 0.7188
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 3 0.7188
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7168
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7168
UTP-monosaccharide-1-phosphate uridylyltransferase D3G6S4 D3G6S4_LEIMA Leishmania major 3 0.7152
UTP-monosaccharide-1-phosphate uridylyltransferase D3G6S4 D3G6S4_LEIMA Leishmania major 3 0.7152
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7126
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7126
Poly(A) polymerase, putative Q381M1 Q381M1_TRYB2 Trypanosoma brucei brucei 4 0.7104
Poly(A) polymerase, putative Q381M1 Q381M1_TRYB2 Trypanosoma brucei brucei 4 0.7104
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7103
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7103
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7097
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7097
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.7086
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.7086
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7042
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7042
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7034
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7034

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