ID: ALA3415665

Max Phase: Preclinical

Molecular Formula: C20H30O4

Molecular Weight: 334.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]1(C)CCC1=CC(=O)O[C@@H]1O

Standard InChI:  InChI=1S/C20H30O4/c1-12-7-10-19(3)14(5-6-15-20(19,4)24-15)18(12,2)9-8-13-11-16(21)23-17(13)22/h11-12,14-15,17,22H,5-10H2,1-4H3/t12-,14-,15+,17+,18+,19-,20+/m1/s1

Standard InChI Key:  JMOKYZIRKYSDQA-DHRNXTTOSA-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: 334.46

Molecular Weight (Monoisotopic): 334.2144

AlogP: 3.58

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.57

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 3.78

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