5,9,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one

ID: ALA5270953

Chembl Id: CHEMBL5270953

Max Phase: Preclinical

Molecular Formula: C23H22O6

Molecular Weight: 394.42

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C23H22O6/c1-11(2)5-6-14-20-13(9-10-23(3,4)29-20)18(26)16-17(25)12-7-8-15(24)19(27)22(12)28-21(14)16/h5,7-10,24,26-27H,6H2,1-4H3

Standard InChI Key:  UXGOBHOKJVVTDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270953

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Molecule Features

Natural Product: Yes

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: 394.42

Molecular Weight (Monoisotopic): 394.1416

AlogP: 4.76

#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: 7.46

CX Basic pKa:

CX LogP: 5.33

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 2.80

References

1. Liu X, Shen J, Zhu K..  (2022)  Antibacterial activities of plant-derived xanthones.,  13  (2.0): [PMID:35308024] [10.1039/d1md00351h]

Source

Source(1):

• Scientific Literature