ID: ALA3086840

Max Phase: Preclinical

Molecular Formula: C14H14O6

Molecular Weight: 278.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C[C@@H](O)Cc1cc2cc(O)cc(O)c2c(=O)o1

Standard InChI:  InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1

Standard InChI Key:  OSPHTXUUCFLMQA-SECBINFHSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 278.26

Molecular Weight (Monoisotopic): 278.0790

AlogP: 1.09

#Rotatable Bonds: 4

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.43

CX Basic pKa:

CX LogP: 1.42

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 1.86

References

1. Ola AR, Thomy D, Lai D, Brötz-Oesterhelt H, Proksch P..  (2013)  Inducing secondary metabolite production by the endophytic fungus Fusarium tricinctum through coculture with Bacillus subtilis.,  76  (11): [PMID:24175613] [10.1021/np400589h]

Source

Source(1):

• Scientific Literature