Quercetin 3-O-(2''-sulphatogalactopyranoside) - Compound Card

Quercetin 3-O-(2''-sulphatogalactopyranoside)

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Quercetin 3-O-(2''-sulphatogalactopyranoside)

Structure
Zoomed Structure
  • Family: Plantae - Anacardiaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles OCC1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C([C@H]([C@H]1O)O)OS(=O)(=O)O[Na]
InChI InChI=1S/C21H20O15S.Na/c22-6-13-15(27)17(29)20(36-37(30,31)32)21(34-13)35-19-16(28)14-11(26)4-8(23)5-12(14)33-18(19)7-1-2-9(24)10(25)3-7;/h1-5,13,15,17,20-27,29H,6H2,(H,30,31,32);/q;+1/p-1/t13?,15-,17-,20?,21-;/m0./s1
InChIKey DZEXGMUTFPGFBF-KZJUOFPXSA-M
Formula C21H19NaO15S
HBA 15
HBD 7
MW 566.43
Rotatable Bonds 7
TPSA 242.88
LogP -1.17
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.29
Exact Mass 566.03
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Harpephyllum caffrum Anacardiaceae Plantae 289712

Showing of synonyms

  • Nawwar M, Hussein S, et al. (2011). Constitutive phenolics of Harpephyllum caffrum (Anacardiaceae) and their biological effects on human keratinocytes. Fitoterapia,2011,82(8),1265-1271. [View] [PubMed]
Pubchem: 162817579

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4

Level: 2

Mol. Weight: 566.43 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3

Level: 1

Mol. Weight: 566.43 g/mol

Structure

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

Level: 1

Mol. Weight: 566.43 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 566.43 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 566.43 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 566.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.77
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.17
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
0.5

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.11
Plasma Protein Binding
22.82
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
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
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.6
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-1.08
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.74
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.99
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
-929.92
Rat (Acute)
2.24
Rat (Chronic Oral)
2.28
Fathead Minnow
5.44
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
630.55
Hydration Free Energy
-2.92
Log(D) at pH=7.4
-1.31
Log(P)
1.18
Log S
-1.88
Log(Vapor Pressure)
-9.79
Melting Point
174.49
pKa Acid
5.04
pKa Basic
7.98
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.9057
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.9057
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8946
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8946
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8646
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 4 0.8646
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.8609
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.8609
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8457
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8457
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8446
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8446
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8417
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8417
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8302
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8302
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8212
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8212
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8161
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8161
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8126
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8126
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8044
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8044
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7899
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7899
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7854
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7854
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7722
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7722
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.7698
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.7698
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7571
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7571
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7562
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7562
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.7541
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.7541
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7536
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7536
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.7494
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.7494
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7350
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7350
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7252
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.7252
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7160
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7160
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7138
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7138
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 2 0.7073
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 2 0.7073
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7069
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7069
Beta-hexosaminidase Q9KU37 NAGZ_VIBCH Vibrio cholerae serotype O1 3 0.7061
Beta-hexosaminidase Q9KU37 NAGZ_VIBCH Vibrio cholerae serotype O1 3 0.7061
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7050
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7050
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7019
Acetyl-CoA carboxylase 2 O00763 ACACB_HUMAN Homo sapiens 4 0.7019

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