Quercetin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside-7-O-alpha-L-rhamnopyranoside

ID: ALA4639273

PubChem CID: 156013419

Max Phase: Preclinical

Molecular Formula: C33H40O21

Molecular Weight: 772.66

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1

Standard InChI Key: CAXLTZYEJPQCKD-JRYTYFMGSA-N

Molfile:

 
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M  END

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 772.66	Molecular Weight (Monoisotopic): 772.2062	AlogP: -4.21	#Rotatable Bonds: 9
Polar Surface Area: 348.58	Molecular Species: NEUTRAL	HBA: 21	HBD: 13
#RO5 Violations: 3	HBA (Lipinski): 21	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.08	CX Basic pKa: ┄	CX LogP: -3.14	CX LogD: -3.64
Aromatic Rings: 3	Heavy Atoms: 54	QED Weighted: 0.09	Np Likeness Score: 1.84

References

1. Iannuzzi AM, Giacomelli C, De Leo M, Pietrobono D, Camangi F, De Tommasi N, Martini C, Trincavelli ML, Braca A.. (2020) Antioxidant Activity of Compounds Isolated from Elaeagnus umbellata Promotes Human Gingival Fibroblast Well-Being., 83 (3): [PMID:32031808] [10.1021/acs.jnatprod.9b01030]

Quercetin 3-O-beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranoside-7-O-alpha-L-rhamnopyranoside

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source