ID: ALA486985

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)O[C@@H]3O)[C@H](C)CC[C@@]12C

Standard InChI:  InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,12,14,16,18,22H,5,7-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1

Standard InChI Key:  LVSCWEDTMWAASP-KXAOQFNBSA-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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.28

CX Basic pKa:

CX LogP: 4.67

CX LogD: 4.31

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 3.73

References

1. Chen CY, Chang FR, Shih YC, Hsieh TJ, Chia YC, Tseng HY, Chen HC, Chen SJ, Hsu MC, Wu YC..  (2000)  Cytotoxic constituents of Polyalthia longifolia var. pendula.,  63  (11): [PMID:11087586] [10.1021/np000176e]

2. Sashidhara KV, Singh SP, Srivastava A, Puri A, Chhonker YS, Bhatta RS, Shah P, Siddiqi MI..  (2011)  Discovery of a new class of HMG-CoA reductase inhibitor from Polyalthia longifolia as potential lipid lowering agent.,  46  (10): [PMID:21872367] [10.1016/j.ejmech.2011.08.012]

3. 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