Crotonolide J

ID: ALA3263397

Chembl Id: CHEMBL3263397

PubChem CID: 90676780

Max Phase: Preclinical

Molecular Formula: C19H30O3

Molecular Weight: 306.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O

Standard InChI:  InChI=1S/C19H30O3/c1-13(11-20)5-7-15-14(2)6-8-16-18(15,3)10-9-17(22)19(16,4)12-21/h5,11,15-17,21-22H,2,6-10,12H2,1,3-4H3/b13-5+/t15-,16+,17+,18+,19-/m0/s1

Standard InChI Key:  XMGQNBFCAUFSGC-RXHMHPOJSA-N

Alternative Forms

1. Parent:

   

   ALA3263397

   (E)-4-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal

Molecule Features

Natural Product: No

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: 306.45

Molecular Weight (Monoisotopic): 306.2195

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 3.47

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