ID: ALA4575306

Max Phase: Preclinical

Molecular Formula: C13H16O4

Molecular Weight: 236.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CCc1c(O)cc(C)c(C(=O)O)c1O

Standard InChI:  InChI=1S/C13H16O4/c1-7(2)4-5-9-10(14)6-8(3)11(12(9)15)13(16)17/h4,6,14-15H,5H2,1-3H3,(H,16,17)

Standard InChI Key:  FZLIGQLGBRLYQX-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 236.27

Molecular Weight (Monoisotopic): 236.1049

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.96

CX Basic pKa:

CX LogP: 3.92

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: 1.95

References

1. Dallery JF, Le Goff G, Adelin E, Iorga BI, Pigné S, O'Connell RJ, Ouazzani J..  (2019)  Deleting a Chromatin Remodeling Gene Increases the Diversity of Secondary Metabolites Produced by Colletotrichum higginsianum.,  82  (4): [PMID:30776231] [10.1021/acs.jnatprod.8b00796]

Source

Source(1):

• Scientific Literature