6-methoxy-kaempferol 3-O-beta-D-galactopyranoside

ID: ALA4218806

Cas Number: 72945-43-8

PubChem CID: 102225832

Max Phase: Preclinical

Molecular Formula: C22H22O12

Molecular Weight: 478.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O

Standard InChI:  InChI=1S/C22H22O12/c1-31-20-10(25)6-11-13(15(20)27)16(28)21(19(32-11)8-2-4-9(24)5-3-8)34-22-18(30)17(29)14(26)12(7-23)33-22/h2-6,12,14,17-18,22-27,29-30H,7H2,1H3/t12-,14+,17+,18-,22+/m1/s1

Standard InChI Key:  PMKDGKVUENNUGX-UFJVGALSSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4218806

   6-Methoxykaempferol 3-O-galactoside

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.41

Molecular Weight (Monoisotopic): 478.1111

AlogP: -0.24

#Rotatable Bonds: 5

Polar Surface Area: 199.51

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.90

CX Basic pKa: ┄

CX LogP: 0.00

CX LogD: -0.66

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 2.09

References

1. Pawłowska K, Czerwińska ME, Wilczek M, Strawa J, Tomczyk M, Granica S..  (2018)  Anti-inflammatory Potential of Flavonoids from the Aerial Parts of Corispermum marschallii.,  81  (8): [PMID:30109803] [10.1021/acs.jnatprod.8b00152]

Source

Source(1):

• Scientific Literature