2,6,8-trihydroxy-1-methoxy-3-vinyl-9H-xanthen-9-one

ID: ALA5270813

Chembl Id: CHEMBL5270813

Max Phase: Preclinical

Molecular Formula: C16H12O6

Molecular Weight: 300.27

Names and Identifiers

Canonical SMILES:  C=Cc1cc2oc3cc(O)cc(O)c3c(=O)c2c(OC)c1O

Standard InChI:  InChI=1S/C16H12O6/c1-3-7-4-10-13(16(21-2)14(7)19)15(20)12-9(18)5-8(17)6-11(12)22-10/h3-6,17-19H,1H2,2H3

Standard InChI Key:  QFNWCLOENZLMOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270813

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.27

Molecular Weight (Monoisotopic): 300.0634

AlogP: 2.71

#Rotatable Bonds: 2

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.51

CX Basic pKa:

CX LogP: 3.28

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: 1.75

References

1. Santos CMM, Freitas M, Fernandes E..  (2018)  A comprehensive review on xanthone derivatives as α-glucosidase inhibitors.,  157  [PMID:30282319] [10.1016/j.ejmech.2018.07.073]

Source

Source(1):

• Scientific Literature