ID: ALA5290374

Max Phase: Preclinical

Molecular Formula: C24H26O7

Molecular Weight: 426.47

Representations

Canonical SMILES:  COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CC(C(C)(C)O)O4

Standard InChI:  InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(26)20(17)22(19)27)8-18(31-15)24(3,4)28/h6,9-10,18,25-26,28H,7-8H2,1-5H3

Standard InChI Key:  PDCFTPUXIGMZDM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 426.47

Molecular Weight (Monoisotopic): 426.1679

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

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