12-Deoxycrotonolide H

ID: ALA3263384

Chembl Id: CHEMBL3263384

PubChem CID: 90676768

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@]2(C)O)[C@@]1(C)CCc1ccoc1

Standard InChI:  InChI=1S/C20H32O3/c1-14-7-11-19(3)16(5-6-17(21)20(19,4)22)18(14,2)10-8-15-9-12-23-13-15/h9,12-14,16-17,21-22H,5-8,10-11H2,1-4H3/t14-,16-,17-,18+,19-,20+/m1/s1

Standard InChI Key:  GNWZEPMTZKFXQV-IOFZNDEASA-N

Alternative Forms

1. Parent:

   

   ALA3263384

   (1R,2R,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2-diol

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

Calculated Properties

Molecular Weight: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 53.60

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: 2.91

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