Tamarixetin 3,7-disulphate - Compound Card

Tamarixetin 3,7-disulphate

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Tamarixetin 3,7-disulphate

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles COc1ccc(cc1O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O[Na])O)OS(=O)(=O)O[Na]
InChI InChI=1S/C16H12O13S2.2Na/c1-26-11-3-2-7(4-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22;;/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2
InChIKey ZQWSSYCEGUQVAJ-UHFFFAOYSA-L
Formula C16H10Na2O13S2
HBA 13
HBD 2
MW 520.36
Rotatable Bonds 8
TPSA 185.1
LogP 0.33
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.06
Exact Mass 519.94
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: 162817057

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 520.36 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 520.36 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 520.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.82
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.720
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.400
Plasma Protein Binding
6.4
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
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.150
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Safe
Bioconcentration Factor
1.700
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.460
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
9.520
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
-55.170
Rat (Acute)
2.160
Rat (Chronic Oral)
1.460
Fathead Minnow
5.410
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
570.010
Hydration Free Energy
-4.190
Log(D) at pH=7.4
0.170
Log(P)
3.46
Log S
-3.4
Log(Vapor Pressure)
-8.36
Melting Point
174.48
pKa Acid
4.27
pKa Basic
2.49
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9718
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9718
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.9161
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.9161
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9083
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9083
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.9081
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.9081
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8835
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8835
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8827
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8827
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8687
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8687
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8673
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8673
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8664
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8664
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8616
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8616
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8500
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8500
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8456
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8456
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.8441
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.8441
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.8406
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.8406
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8336
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8336
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.8326
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.8326
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8248
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8248
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8234
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8234
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8178
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8178
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8096
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8096
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7998
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7998
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7930
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7930
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7904
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7904
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7885
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7885
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7856
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7856
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7805
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7805
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7798
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7798
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.7765
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.7765
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7763
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7763
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7733
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7733
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7707
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7707
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7697
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7697
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7597
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7597
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7564
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7564
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7547
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7547
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7526
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7526
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 3 0.7520
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 3 0.7520
Cysteine synthase P45040 CYSK_HAEIN Haemophilus influenzae 4 0.7441
Cysteine synthase P45040 CYSK_HAEIN Haemophilus influenzae 4 0.7441
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7426
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7426
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 4 0.7412
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 4 0.7412
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7334
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7334
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7295
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7295
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7251
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7251
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7210
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7210
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7179
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7179
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7170
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7170
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7161
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7161
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7150
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7150
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7129
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7129
Hydroxymethylglutaryl-CoA synthase Q9FD71 HMGCS_ENTFL Enterococcus faecalis 2 0.7115
Hydroxymethylglutaryl-CoA synthase Q9FD71 HMGCS_ENTFL Enterococcus faecalis 2 0.7115
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7094
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7094
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7072
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7072
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7055
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7055
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7051
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7051
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 3 0.7046
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 3 0.7046
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7040
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7040
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7029
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7029

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