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Quercetin 3-O-para-coumaryl(1→6)-beta-glucosyl(1→6)-beta-glucoside-7-O-alpha rhamnoside

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

Canonical Smiles	O=C(/C=C/c1ccc(cc1)O)OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O[C@H]3O[C@H](C)[C@H]([C@@H]([C@@H]3O)O)O)c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	InChI=1S/C42H46O23/c1-15-28(48)32(52)36(56)41(60-15)61-19-11-22(46)27-23(12-19)62-38(17-5-8-20(44)21(45)10-17)39(31(27)51)65-42-37(57)34(54)30(50)25(64-42)14-59-40-35(55)33(53)29(49)24(63-40)13-58-26(47)9-4-16-2-6-18(43)7-3-16/h2-12,15,24-25,28-30,32-37,40-46,48-50,52-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32+,33-,34-,35+,36+,37+,40+,41-,42-/m1/s1
InChIKey	DUPQCRJYJLYZCA-BNKFAPSRSA-N
Formula	C₄₂H₄₆O₂₃
HBA	23
HBD	13
MW	918.81
Rotatable Bonds	12
TPSA	374.88
LogP	-2.24
Number Rings	7
Number Aromatic Rings	4
Heavy Atom Count	65
Formal Charge	0
Fraction CSP3	0.43
Exact Mass	918.24
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ochradenus baccatus	Resedaceae	Plantae	264972

Showing of synonyms

Barakat H.H, el-Mousallamy A.M, et al. (1991). Flavonoids of Ochradenus baccatus. Phytochemistry, 1991, 30(11), 3777-9. [View] [PubMed]

No compound-protein relationship available.

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cc(cc6)OC7CCCCO7

Level: 5

Mol. Weight: 918.81 g/mol

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 918.81 g/mol

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6

Level: 4

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 918.81 g/mol

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 918.81 g/mol

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

Level: 3

Mol. Weight: 918.81 g/mol

SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OCC3CCCCO3

Level: 2

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 918.81 g/mol

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

Level: 2

Mol. Weight: 918.81 g/mol

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

Level: 2

Mol. Weight: 918.81 g/mol

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

Level: 2

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 918.81 g/mol

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

Level: 1

Mol. Weight: 918.81 g/mol

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

Level: 1

Mol. Weight: 918.81 g/mol

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

Level: 1

Mol. Weight: 918.81 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 918.81 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 918.81 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 918.81 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 918.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.55
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 2651.43
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 347356.17

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.66
Plasma Protein Binding: 54.9
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: 6.02
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -8069.99
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 1.09
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.06
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: -630430615.01
Rat (Acute): 2.29
Rat (Chronic Oral): 5.27
Fathead Minnow: 795794.5
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: 70897637.96
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -25.53
Log(P): 0.07
Log S: -6.1
Log(Vapor Pressure): -2334557.56
Melting Point: 260.51
pKa Acid: -16946.31
pKa Basic: -109.45

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
NADPH-dependent oxidoreductase 2-alkenal reductase	Q39172	AER_ARATH	Arabidopsis thaliana	3	0.7852
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7715
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	3	0.7452
1,4-alpha-glucan branching enzyme GlgB	A7ZSW5	GLGB_ECO24	Escherichia coli O139:H28	3	0.7439
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7231
GCN5-related N-acetyltransferase	B1YEL6	B1YEL6_EXIS2	Exiguobacterium sibiricum	3	0.7048
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.7026

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