Patuletin 3-O-beta-D-galactopyranosyl-7-O-beta-D-glucopyranoside

ID: ALA4216736

PubChem CID: 145974215

Max Phase: Preclinical

Molecular Formula: C28H32O18

Molecular Weight: 656.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)c2c1O

Standard InChI:  InChI=1S/C28H32O18/c1-41-25-12(43-27-22(39)20(37)16(33)13(6-29)44-27)5-11-15(18(25)35)19(36)26(24(42-11)8-2-3-9(31)10(32)4-8)46-28-23(40)21(38)17(34)14(7-30)45-28/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3/t13-,14-,16-,17+,20+,21+,22-,23-,27-,28+/m1/s1

Standard InChI Key:  LFEVAVXNEAXTBG-KFWGHSHESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4216736

   ---

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: 656.55

Molecular Weight (Monoisotopic): 656.1589

AlogP: -3.06

#Rotatable Bonds: 8

Polar Surface Area: 298.89

Molecular Species: NEUTRAL

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.63

CX Basic pKa: ┄

CX LogP: -2.57

CX LogD: -2.78

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: 1.66

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