ID: ALA5269092

Max Phase: Preclinical

Molecular Formula: C18H16O6

Molecular Weight: 328.32

Representations

Canonical SMILES:  CC1(C)CC(O)Oc2cc(O)c3c(=O)c4cccc(O)c4oc3c21

Standard InChI:  InChI=1S/C18H16O6/c1-18(2)7-12(21)23-11-6-10(20)13-15(22)8-4-3-5-9(19)16(8)24-17(13)14(11)18/h3-6,12,19-21H,7H2,1-2H3

Standard InChI Key:  CEQXYFANXBIJFA-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: 328.32

Molecular Weight (Monoisotopic): 328.0947

AlogP: 2.74

#Rotatable Bonds: 0

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: 7.81

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: 1.93

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