ID: ALA3415666

Max Phase: Preclinical

Molecular Formula: C25H38O5

Molecular Weight: 418.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3OC(=O)OC(C)(C)C)[C@H](C)CC[C@@]12C

Standard InChI:  InChI=1S/C25H38O5/c1-16-9-8-10-19-24(16,6)13-11-17(2)25(19,7)14-12-18-15-20(26)28-21(18)29-22(27)30-23(3,4)5/h9,15,17,19,21H,8,10-14H2,1-7H3/t17-,19+,21?,24+,25+/m1/s1

Standard InChI Key:  UJVJNBBSPRJHGY-NXXIYKHGSA-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: 418.57

Molecular Weight (Monoisotopic): 418.2719

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 61.83

Molecular Species: ACID

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.23

CX Basic pKa:

CX LogP: 6.79

CX LogD: 5.59

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 2.69

References

1. Bhattacharya AK, Chand HR, John J, Deshpande MV..  (2015)  Clerodane type diterpene as a novel antifungal agent from Polyalthia longifolia var. pendula.,  94  [PMID:25747495] [10.1016/j.ejmech.2015.02.054]

Source

Source(1):

• Scientific Literature