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Quercetin 3-O-galactoside

Family: Plantae - Myrsinaceae
Kingdom: Plantae
Class: Flavonoid

Canonical Smiles	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)[O-])[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1
InChIKey	OVSQVDMCBVZWGM-DTGCRPNFSA-M
Formula	C₂₁H₁₉O₁₂-
HBA	12
HBD	7
MW	463.37
Rotatable Bonds	4
TPSA	213.34
LogP	-1.17
Number Rings	4
Number Aromatic Rings	3
Heavy Atom Count	33
Formal Charge	-1
Fraction CSP3	0.29
Exact Mass	463.09
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ficus sur	Moraceae	Plantae	100575
2	Ficus vallis-choudae	Moraceae	Plantae	182131
3	Ficus barteri	Moraceae	Plantae	1191361
4	Ficus sansibarica	Moraceae	Plantae	309319
5	Embelia schimperi	Myrsinaceae	Plantae	2595069
6	Myrsine africana	Myrsinaceae	Plantae	59982

Showing of synonyms

Arot LO, Williams LA. (1997). A flavonol glycoside from Embelia schimperi leaves.. Phytochemistry,1997,44(7),1397-1398. [View] [PubMed]
Arot LO, Midiwo JO, et al. (1996). A flavonol glycoside from Myrsine africana leaves.. Phytochemistry,1996,43(5),1107-1109. [View] [PubMed]
Greenham JR, Grayer RJ, et al. (2007). Intra-and interspecific variations in vacuolar flavonoids among Ficus species from the Budongo Forest, Uganda.. Biochemical systematics and ecology,2007,35(2),81-90. [View] [PubMed]

Pubchem: 90657624

No compound-protein relationship available.

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

Level: 2

Mol. Weight: 463.37 g/mol

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

Level: 1

Mol. Weight: 463.37 g/mol

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

Level: 1

Mol. Weight: 463.37 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 463.37 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 463.37 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 463.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.39
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.560
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1.52

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.960
Plasma Protein Binding: 91.42
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: 11.680
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -2.230
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.260
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.450
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: -108.440
Rat (Acute): 2.390
Rat (Chronic Oral): 3.670
Fathead Minnow: 3.980
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Toxic
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 607.530
Hydration Free Energy: -4.240
Log(D) at pH=7.4: -0.160
Log(P): 0.27
Log S: -4.24
Log(Vapor Pressure): -11.8
Melting Point: 221.72
pKa Acid: 5.46
pKa Basic: 7.01

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8943
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	4	0.8943
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8901
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8901
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8782
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8782
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8744
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8744
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8735
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8735
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8688
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8688
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8684
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8684
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8684
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.8684
Nodulin-13	P93330	NOD13_MEDTR	Medicago truncatula	3	0.8627
Nodulin-13	P93330	NOD13_MEDTR	Medicago truncatula	3	0.8627
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8594
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8594
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8433
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.8433
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.8414
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	6	0.8414
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8396
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.8396
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8351
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8351
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8339
Endothiapepsin	P11838	CARP_CRYPA	Cryphonectria parasitica	4	0.8339
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.8318
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	4	0.8318
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8310
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.8310
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8284
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8284
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8279
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8279
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.8278
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.8278
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8262
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.8262
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8009
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	4	0.8009
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7956
Endoplasmin	P41148	ENPL_CANLF	Canis lupus familiaris	4	0.7956
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7930
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.7930
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	4	0.7903
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	4	0.7903
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7823
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7823
Avidin	P02701	AVID_CHICK	Gallus gallus	3	0.7822
Avidin	P02701	AVID_CHICK	Gallus gallus	3	0.7822
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7725
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7725
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7707
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7707
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7698
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.7698
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.7666
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.7666
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7664
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7664
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7623
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7623
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.7606
Mitogen-activated protein kinase 8	P45983	MK08_HUMAN	Homo sapiens	3	0.7606
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7564
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	2	0.7564
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.7506
Carbonyl reductase [NADPH] 1	P16152	CBR1_HUMAN	Homo sapiens	3	0.7506
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7490
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.7490
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7476
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7476
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7430
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7430
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	4	0.7410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	PK3CG_HUMAN	Homo sapiens	4	0.7410
Cytochrome P450 1A1	P04798	CP1A1_HUMAN	Homo sapiens	3	0.7383
Cytochrome P450 1A1	P04798	CP1A1_HUMAN	Homo sapiens	3	0.7383
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7380
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.7380
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7350
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7350
Cyclic dipeptide N-prenyltransferase	D1D8L6	D1D8L6_ASPFM	Neosartorya fumigata	3	0.7317
Cyclic dipeptide N-prenyltransferase	D1D8L6	D1D8L6_ASPFM	Neosartorya fumigata	3	0.7317
Glutathione S-transferase F2	P46422	GSTF2_ARATH	Arabidopsis thaliana	3	0.7316
Glutathione S-transferase F2	P46422	GSTF2_ARATH	Arabidopsis thaliana	3	0.7316
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7276
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7276
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7244
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7244
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7230
Periplasmic pH-dependent serine endoprotease DegQ	P39099	DEGQ_ECOLI	Escherichia coli	4	0.7230
Acetyl-CoA carboxylase 2	O00763	ACACB_HUMAN	Homo sapiens	4	0.7227
Acetyl-CoA carboxylase 2	O00763	ACACB_HUMAN	Homo sapiens	4	0.7227
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	4	0.7197
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	4	0.7197
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7188
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.7188
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7148
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7148
O-methyltransferase family 2	D5STZ7	D5STZ7_PLAL2	Planctopirus limnophila	4	0.7139
O-methyltransferase family 2	D5STZ7	D5STZ7_PLAL2	Planctopirus limnophila	4	0.7139
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7134
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7134
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7121
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7121
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7115
Anthocyanidin 3-O-glucosyltransferase UFGT	P51094	UFOG_VITVI	Vitis vinifera	4	0.7115
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	6	0.7109
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	6	0.7109
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7105
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7105
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.7098
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.7098
Secoisolariciresinol dehydrogenase	Q94KL8	SILD_PODPE	Podophyllum peltatum	4	0.7079
Secoisolariciresinol dehydrogenase	Q94KL8	SILD_PODPE	Podophyllum peltatum	4	0.7079
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7022
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	5	0.7022
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7014
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.7014

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