Aspergilactone B

ID: ALA4559444

Chembl Id: CHEMBL4559444

PubChem CID: 146682549

Max Phase: Preclinical

Molecular Formula: C11H16O4

Molecular Weight: 212.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCC1=C/C(=C\[C@H](O)[C@@H](C)O)OC1=O

Standard InChI:  InChI=1S/C11H16O4/c1-3-4-8-5-9(15-11(8)14)6-10(13)7(2)12/h5-7,10,12-13H,3-4H2,1-2H3/b9-6+/t7-,10+/m1/s1

Standard InChI Key:  UBKACRCUIDSXLA-YVMCYVBKSA-N

Alternative Forms

1. Parent:

   

   ALA4559444

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 212.25

Molecular Weight (Monoisotopic): 212.1049

AlogP: 0.90

#Rotatable Bonds: 4

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.65

CX Basic pKa:

CX LogP: 0.93

CX LogD: 0.93

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: 2.20

References

1. Huang L, Ding L, Li X, Wang N, Yan Y, Yang M, Cui W, Benjamin Naman C, Cheng K, Zhang W, Zhang B, Jin H, He S..  (2019)  A new lateral root growth inhibitor from the sponge-derived fungus Aspergillus sp. LS45.,  29  (13): [PMID:31078410] [10.1016/j.bmcl.2019.04.051]

Source

Source(1):

• Scientific Literature