ID: ALA4519650

Max Phase: Preclinical

Molecular Formula: C13H16O3

Molecular Weight: 220.27

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C13H16O3/c1-8(2)4-5-10-12(15)6-9(3)11(7-14)13(10)16/h4,6-7,15-16H,5H2,1-3H3

Standard InChI Key:  ITDNZOGHXSEHSE-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: 220.27

Molecular Weight (Monoisotopic): 220.1099

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.33

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 1.99

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