ID: ALA3263387

Max Phase: Preclinical

Molecular Formula: C20H32O4

Molecular Weight: 336.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)C[C@H](O)c1ccoc1

Standard InChI:  InChI=1S/C20H32O4/c1-13-7-9-19(3)16(5-6-17(22)20(19,4)23)18(13,2)11-15(21)14-8-10-24-12-14/h8,10,12-13,15-17,21-23H,5-7,9,11H2,1-4H3/t13-,15+,16-,17-,18+,19-,20+/m1/s1

Standard InChI Key:  ZOVNGEHLBNZAPT-UDERSWLKSA-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: 336.47

Molecular Weight (Monoisotopic): 336.2301

AlogP: 3.67

#Rotatable Bonds: 3

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.38

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 3.04

References

1. Liu CP, Xu JB, Zhao JX, Xu CH, Dong L, Ding J, Yue JM..  (2014)  Diterpenoids from Croton laui and their cytotoxic and antimicrobial activities.,  77  (4): [PMID:24735527] [10.1021/np500042c]

Source

Source(1):

• Scientific Literature