Quercetin 3,7-disulphate - Compound Card

Quercetin 3,7-disulphate

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Quercetin 3,7-disulphate

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol Sulphate
Canonical Smiles Oc1ccc(cc1O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
InChI InChI=1S/C15H10O13S2/c16-8-2-1-6(3-9(8)17)14-15(28-30(23,24)25)13(19)12-10(18)4-7(5-11(12)26-14)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-2
InChIKey WFXOPUUONQJQRD-UHFFFAOYSA-L
Formula C15H8O13S2-2
HBA 13
HBD 3
MW 460.35
Rotatable Bonds 5
TPSA 223.76
LogP 0.25
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 30
Formal Charge -2
Fraction CSP3 0.0
Exact Mass 459.94
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Centaurea alexandrina Asteraceae Plantae 363412
2 Conyza dioscoridis Asteraceae Plantae 264977
3 Iphiona scabra Asteraceae Plantae 211591

Showing of synonyms

  • Ahmed AA, Mabry TJ (1987). Flavonoids from Iphiona scabra. Phytochemistry,1987,26(5),1517-1518. [View]
  • Mansour RMA, Abdalla MF, et al. (1988). Quercetin-3,7-disulphate from Centaurea alexandrina. Bulletin of the Chemical Society of Ethiopia,1988,2(1),45-46. [View]
  • Ahmed AA, Meek FR, et al. (1987). Sulfated and non-sulfated flavonoids from Pluchea dioscoridis. Journal of Natural Products,1987,50(2),311. [View]

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 460.35 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 460.35 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 460.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.06
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.320
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.22

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.080
Plasma Protein Binding
69.29
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-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
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.570
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Toxic
Bee
Safe
Bioconcentration Factor
0.530
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.790
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.260
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
-0.870
Rat (Acute)
1.970
Rat (Chronic Oral)
2.880
Fathead Minnow
3.880
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
568.970
Hydration Free Energy
-5.010
Log(D) at pH=7.4
-0.810
Log(P)
1.71
Log S
-1.96
Log(Vapor Pressure)
-12.98
Melting Point
213.55
pKa Acid
7.71
pKa Basic
1.2
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 3 0.9278
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 3 0.9278
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9255
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9255
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8998
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8998
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8725
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8725
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8692
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8692
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8487
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8487
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8486
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8486
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8445
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8445
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8363
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8363
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8334
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.8334
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8313
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8313
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8306
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8306
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8305
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8305
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8301
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8301
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8278
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8278
Avidin P02701 AVID_CHICK Gallus gallus 3 0.8169
Avidin P02701 AVID_CHICK Gallus gallus 3 0.8169
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8110
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8110
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.8045
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.8045
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8028
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8028
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7939
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7939
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7928
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7928
Tryptophan synthase alpha chain P16608 TRPA_THET2 Thermus thermophilus 3 0.7849
Tryptophan synthase alpha chain P16608 TRPA_THET2 Thermus thermophilus 3 0.7849
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7790
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7790
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7723
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7723
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7717
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7717
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7653
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 4 0.7653
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7645
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7645
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.7641
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.7641
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7616
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7616
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7598
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7598
Beta-glucuronidase P05804 BGLR_ECOLI Escherichia coli 3 0.7564
Beta-glucuronidase P05804 BGLR_ECOLI Escherichia coli 3 0.7564
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7548
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7548
Glycogen phosphorylase, liver form P06737 PYGL_HUMAN Homo sapiens 3 0.7514
Glycogen phosphorylase, liver form P06737 PYGL_HUMAN Homo sapiens 3 0.7514
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7511
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7511
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.7467
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.7467
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7426
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7426
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.7400
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.7400
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7362
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7362
Oxygenase Q194P4 Q194P4_STRAA Streptomyces argillaceus 3 0.7358
Oxygenase Q194P4 Q194P4_STRAA Streptomyces argillaceus 3 0.7358
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7329
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7329
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7280
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7280
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7255
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 3 0.7255
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7213
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7213
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 3 0.7162
Protocatechuate 3,4-dioxygenase beta chain P00437 PCXB_PSEPU Pseudomonas putida 3 0.7162
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7153
Anthranilate phosphoribosyltransferase P9WFX5 TRPD_MYCTU Mycobacterium tuberculosis 3 0.7153
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7132
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7132
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7130
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7130
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7103
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7103
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7050
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7050
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7037
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7037

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