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Quercetin-3-O-[beta-xylosyl-(1→2)-alpha-rhamnoside] 4'-O-alpha- rhamnoside

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

Canonical Smiles	OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI	InChI=1S/C32H38O19/c1-9-19(37)23(41)26(44)30(45-9)48-15-4-3-11(5-13(15)35)27-28(22(40)18-14(36)6-12(34)7-16(18)47-27)50-32-29(24(42)20(38)10(2)46-32)51-31-25(43)21(39)17(8-33)49-31/h3-7,9-10,17,19-21,23-26,29-39,41-44H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
InChIKey	BWISDMCBBYKMHV-QPBPJJALSA-N
Formula	C₃₂H₃₈O₁₉
HBA	19
HBD	11
MW	726.64
Rotatable Bonds	8
TPSA	308.12
LogP	-2.55
Number Rings	6
Number Aromatic Rings	3
Heavy Atom Count	51
Formal Charge	0
Fraction CSP3	0.53
Exact Mass	726.2
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Ziziphus spina-christi	Rhamnaceae	Plantae	264981

Showing of synonyms

Shahat A.A, Pieters L, et al. (2001). Chemical and biological investigations on Zizyphus spina-christi L. Phytotherapy research : PTR, 2001, 15(7), 593-7. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)c(oc(c34)cccc4)-c5ccc(cc5)OC6CCCCO6

Level: 4

Mol. Weight: 726.64 g/mol

SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5

Level: 3

Mol. Weight: 726.64 g/mol

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5

Level: 3

Mol. Weight: 726.64 g/mol

SMILES: O1CCCC1OC2C(OCCC2)Oc(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 726.64 g/mol

SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4

Level: 2

Mol. Weight: 726.64 g/mol

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

Level: 2

Mol. Weight: 726.64 g/mol

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

Level: 1

Mol. Weight: 726.64 g/mol

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

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 726.64 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 726.64 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 726.64 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 726.64 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 726.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.66
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -2.900
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 421.66

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.760
Plasma Protein Binding: 64.05
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: 10.760
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Safe
Bee: Toxic
Bioconcentration Factor: -6.240
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: 0.790
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 6.950
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: -762019.690
Rat (Acute): 2.340
Rat (Chronic Oral): 5.050
Fathead Minnow: 971.990
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: 77781.990
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -0.850
Log(P): -0.3
Log S: -4.7
Log(Vapor Pressure): -2579.46
Melting Point: 241.49
pKa Acid: -2.51
pKa Basic: 5.28

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	4	0.8935
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8152
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7706
Nitric oxide synthase, inducible	P29477	NOS2_MOUSE	Mus musculus	4	0.7647
Queuine tRNA-ribosyltransferase	P28720	TGT_ZYMMO	Zymomonas mobilis subsp. mobilis	3	0.7646
Neopullulanase 2	Q08751	NEPU2_THEVU	Thermoactinomyces vulgaris	3	0.7380
Disks large homolog 1	Q12959	DLG1_HUMAN	Homo sapiens	3	0.7143

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