Quercetin 3-O-beta-D- galactopyranoside - Compound Card

Quercetin 3-O-beta-D- galactopyranoside

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Quercetin 3-O-beta-D- galactopyranoside

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol O-Glycoside
Canonical Smiles OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1
InChIKey YLWQTYZKYGNKPI-HMFCTUEFSA-N
Formula C21H20O12
HBA 12
HBD 8
MW 464.38
Rotatable Bonds 4
TPSA 210.51
LogP -0.54
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 33
Formal Charge 0
Fraction CSP3 0.29
Exact Mass 464.1
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Joannesia princeps Euphorbiaceae Plantae 179690

Showing of synonyms

  • Camero C, Temraz A, et al. (2017). Phytochemical study of Joannesia princeps Vell. (Euphorbiaceae) leaves.. Biochemical Systematics and Ecology, 2017, 70, 69-72. [View]
Pubchem: 11590784

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC4CCCCO4

Level: 2

Mol. Weight: 464.38 g/mol

Structure

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

Level: 1

Mol. Weight: 464.38 g/mol

Structure

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 464.38 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 464.38 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 464.38 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 464.38 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.47
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.880
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
1.26

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.750
Plasma Protein Binding
78.38
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
13.310
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.110
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.850
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.470
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
-110.020
Rat (Acute)
2.470
Rat (Chronic Oral)
4.110
Fathead Minnow
3.880
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
648.080
Hydration Free Energy
-4.120
Log(D) at pH=7.4
-0.620
Log(P)
-0.58
Log S
-3.82
Log(Vapor Pressure)
-12.31
Melting Point
213.39
pKa Acid
4.65
pKa Basic
7.67
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9258
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9247
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.9055
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 5 0.8958
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8953
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8924
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.8857
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8850
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8846
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8839
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 5 0.8802
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 5 0.8615
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.8610
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8585
Nodulin-13 P93330 NOD13_MEDTR Medicago truncatula 3 0.8575
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8560
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 5 0.8557
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8549
Cyclin-dependent kinase 5 Q00535 CDK5_HUMAN Homo sapiens 5 0.8524
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8506
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8499
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8494
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8404
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8392
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8313
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.8303
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.8257
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8234
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8232
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8224
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 4 0.8222
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8200
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.8167
Ribosomal protein S6 kinase alpha-3 P18654 KS6A3_MOUSE Mus musculus 6 0.8164
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.8149
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8140
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8126
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.8111
Dihydrofolate reductase P00378 DYR_CHICK Gallus gallus 3 0.8111
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.8094
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8074
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.8067
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 5 0.8060
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.7992
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.7991
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 4 0.7919
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7911
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 5 0.7907
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7905
Casein kinase I isoform gamma-3 Q9Y6M4 KC1G3_HUMAN Homo sapiens 4 0.7888
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 5 0.7860
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7827
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7798
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7793
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7793
Multidrug efflux pump subunit AcrB P31224 ACRB_ECOLI Escherichia coli 4 0.7788
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7775
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7756
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7742
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7739
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7709
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7708
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.7674
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 5 0.7646
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7643
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7628
Nitric oxide synthase 1 P29476 NOS1_RAT Rattus norvegicus 4 0.7626
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7625
Catalase-peroxidase Q3JNW6 KATG_BURP1 Burkholderia pseudomallei 3 0.7606
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7595
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7591
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7580
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7566
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7555
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.7530
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7513
DNA polymerase theta O75417 DPOLQ_HUMAN Homo sapiens 4 0.7495
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7479
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7471
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.7417
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7381
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7370
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7359
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7355
Major strawberry allergen Fra a 1-3 D0E0C7 FRA13_FRAAN Fragaria ananassa 5 0.7331
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 4 0.7307
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7306
O-methyltransferase family 2 D5STZ7 D5STZ7_PLAL2 Planctopirus limnophila 4 0.7298
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 5 0.7297
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7290
Tyrosine-protein kinase HCK P08631 HCK_HUMAN Homo sapiens 5 0.7285
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7281
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7274
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7269
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7240
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7221
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 5 0.7217
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 3 0.7217
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7203
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7169
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 5 0.7152
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7144
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7122
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7119
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7118
Focal adhesion kinase 1 Q05397 FAK1_HUMAN Homo sapiens 3 0.7115
Cyclin-dependent kinase 6 Q00534 CDK6_HUMAN Homo sapiens 5 0.7111
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.7101
Nucleoside permease Q9KPL5 Q9KPL5_VIBCH Vibrio cholerae serotype O1 3 0.7076
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7070
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7058
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7050
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7049
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7045
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7042
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7037
Flavin reductase (NADPH) P30043 BLVRB_HUMAN Homo sapiens 3 0.7033
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7032
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 3 0.7026
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7020

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