Aspergiolide A

ID: ALA5280842

Chembl Id: CHEMBL5280842

Max Phase: Preclinical

Molecular Formula: C24H18O9

Molecular Weight: 450.40

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc(O)c1OC1C(=O)Oc2c(C)cc(O)c3c2C1c1cc(O)cc(O)c1C3=O

Standard InChI:  InChI=1S/C24H18O9/c1-8-3-10(25)7-15(29)21(8)32-23-17-12-5-11(26)6-14(28)16(12)20(30)18-13(27)4-9(2)22(19(17)18)33-24(23)31/h3-7,17,23,25-29H,1-2H3

Standard InChI Key:  NHFDSYIVCAKVLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280842

   ---

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: 450.40

Molecular Weight (Monoisotopic): 450.0951

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 153.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 5.14

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: 1.38

References

1. Ren X, Xie X, Chen B, Liu L, Jiang C, Qian Q..  (2021)  Marine Natural Products: A Potential Source of Anti-hepatocellular Carcinoma Drugs.,  64  (12.0): [PMID:34128674] [10.1021/acs.jmedchem.0c02026]

Source

Source(1):

• Scientific Literature