ID: ALA3415664

Max Phase: Preclinical

Molecular Formula: C22H32O4

Molecular Weight: 360.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC1OC(=O)C=C1CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12

Standard InChI:  InChI=1S/C22H32O4/c1-14-7-6-8-18-21(14,4)11-9-15(2)22(18,5)12-10-17-13-19(24)26-20(17)25-16(3)23/h7,13,15,18,20H,6,8-12H2,1-5H3/t15-,18+,20?,21+,22+/m1/s1

Standard InChI Key:  RUWAXMSQGBJERD-DNDIUFHKSA-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: 360.49

Molecular Weight (Monoisotopic): 360.2301

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 52.60

Molecular Species: ACID

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.62

CX Basic pKa:

CX LogP: 5.12

CX LogD: 1.81

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: 3.38

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