ID: ALA446482

Max Phase: Preclinical

Molecular Formula: C12H16O6

Molecular Weight: 256.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@@H](C)OC(=O)[C@H]2O[C@H]2/C=C/[C@@H]1O

Standard InChI:  InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3+/t6-,8+,9+,10-,11+/m1/s1

Standard InChI Key:  GITGKBOJRJGOIP-GGFJVNIXSA-N

Molecule Features

Natural Product: No

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: 256.25

Molecular Weight (Monoisotopic): 256.0947

AlogP: -0.06

#Rotatable Bonds: 1

Polar Surface Area: 85.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.79

CX Basic pKa:

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.40

Np Likeness Score: 2.97

References

1. Wu SH, Chen YW, Shao SC, Wang LD, Li ZY, Yang LY, Li SL, Huang R..  (2008)  Ten-membered lactones from Phomopsis sp., an endophytic fungus of Azadirachta indica.,  71  (4): [PMID:18336005] [10.1021/np070624j]

Source

Source(1):

• Scientific Literature