ANPDB

Select a section from the left sidebar

Quercetin 3-diglucoside 7-glucoside

Family: Plantae - Asteraceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol Glycoside

Canonical Smiles	OC[C@H]1OC(OOc2cc(OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C33H40O23/c34-6-15-19(39)23(43)26(46)31(51-15)49-10-4-13-18(14(5-10)55-56-33-28(48)25(45)21(41)17(8-36)53-33)22(42)30(29(50-13)9-1-2-11(37)12(38)3-9)54-32-27(47)24(44)20(40)16(7-35)52-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31?,32?,33?/m1/s1
InChIKey	BOTJWYJRJNGWNY-PHYWWMGLSA-N
Formula	C₃₃H₄₀O₂₃
HBA	23
HBD	14
MW	804.66
Rotatable Bonds	11
TPSA	378.04
LogP	-5.66
Number Rings	6
Number Aromatic Rings	3
Heavy Atom Count	56
Formal Charge	0
Fraction CSP3	0.55
Exact Mass	804.2
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Anvillea radiata	Asteraceae	Plantae	159630

Showing of synonyms

Dendougui H, Jay M, et al. (2006). Flavonoids from Anvillea radiata Coss. & Dur. (Asteraceae).. Biochemical Systematics and Ecology,2006, 34,718-720. [View]

Pubchem: 162817342

No compound-protein relationship available.

SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cc(OC5CCCCO5)cc4OOC6CCCCO6

Level: 4

Mol. Weight: 804.66 g/mol

SMILES: O1CCCCC1Oc(c2=O)coc(c23)cc(OC4CCCCO4)cc3OOC5CCCCO5

Level: 3

Mol. Weight: 804.66 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(OC4CCCCO4)cc3OOC5CCCCO5

Level: 3

Mol. Weight: 804.66 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cccc4OOC5CCCCO5

Level: 3

Mol. Weight: 804.66 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5

Level: 3

Mol. Weight: 804.66 g/mol

SMILES: O=c1ccoc(c12)cc(OC3CCCCO3)cc2OOC4CCCCO4

Level: 2

Mol. Weight: 804.66 g/mol

SMILES: O1CCCCC1Oc(c2=O)coc(c23)cccc3OOC4CCCCO4

Level: 2

Mol. Weight: 804.66 g/mol

SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4

Level: 2

Mol. Weight: 804.66 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cccc3OOC4CCCCO4

Level: 2

Mol. Weight: 804.66 g/mol

SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 804.66 g/mol

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

Level: 2

Mol. Weight: 804.66 g/mol

SMILES: O=c1ccoc(c12)cccc2OOC3CCCCO3

Level: 1

Mol. Weight: 804.66 g/mol

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

Level: 1

Mol. Weight: 804.66 g/mol

SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3

Level: 1

Mol. Weight: 804.66 g/mol

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

Level: 1

Mol. Weight: 804.66 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 804.66 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 804.66 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 804.66 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.52
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 27.81
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 4460.16

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.59
Plasma Protein Binding: 44.14
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: 4.39
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Safe
Bioconcentration Factor: -104.78
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.02
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 7.32
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: -8088799.04
Rat (Acute): 2.49
Rat (Chronic Oral): 5.46
Fathead Minnow: 10219.09
Respiratory Disease: Safe
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 902654.39
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -3.27
Log(P): -4.88
Log S: -3.68
Log(Vapor Pressure): -29655.17
Melting Point: 278.45
pKa Acid: -176.06
pKa Basic: 6.04

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8647
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8647
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8192
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.8192
Chloramphenicol 3-O phosphotransferase	Q56148	CPT_STRVP	Streptomyces venezuelae	4	0.8054
Chloramphenicol 3-O phosphotransferase	Q56148	CPT_STRVP	Streptomyces venezuelae	4	0.8054
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7979
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7979
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7669
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7669
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7545
Uracil phosphoribosyltransferase	Q26998	UPP_TOXGO	Toxoplasma gondii	3	0.7545
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7275
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7275
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7031
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7031

Download SDF