5-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,11-dihydroxy-3,3-dimethyl-pyrano[2,3-c]xanthen-7-one

ID: ALA5280209

Chembl Id: CHEMBL5280209

Max Phase: Preclinical

Molecular Formula: C28H30O5

Molecular Weight: 446.54

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/Cc1c2c(c3oc4c(O)cccc4c(=O)c3c1O)C=CC(C)(C)O2

Standard InChI:  InChI=1S/C28H30O5/c1-16(2)8-6-9-17(3)12-13-19-24(31)22-23(30)18-10-7-11-21(29)26(18)32-27(22)20-14-15-28(4,5)33-25(19)20/h7-8,10-12,14-15,29,31H,6,9,13H2,1-5H3/b17-12+

Standard InChI Key:  GNCKRVVIXVBNGH-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA5280209

   ---

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: 446.54

Molecular Weight (Monoisotopic): 446.2093

AlogP: 6.78

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.76

CX Basic pKa:

CX LogP: 7.29

CX LogD: 7.12

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 2.83

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