rel-Crotonolide F

ID: ALA3263389

Chembl Id: CHEMBL3263389

PubChem CID: 90676773

Max Phase: Preclinical

Molecular Formula: C20H26O4

Molecular Weight: 330.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1[C@H](O)CC[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C20H26O4/c1-12-15(21)4-5-17-19(12,2)8-6-14-18(22)24-16(10-20(14,17)3)13-7-9-23-11-13/h7,9,11,14-17,21H,1,4-6,8,10H2,2-3H3/t14-,15+,16-,17-,19-,20-/m0/s1

Standard InChI Key:  SMEKOFCCRYVWBV-KCMORZRYSA-N

Alternative Forms

1. Parent:

   

   ALA3263389

   (2S,4aR,6aR,8R,10aR,10bR)-2-(furan-3-yl)-8-hydroxy-6a,10b-dimethyl-7-methylidene-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one

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: 330.42

Molecular Weight (Monoisotopic): 330.1831

AlogP: 4.02

#Rotatable Bonds: 1

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.08

CX LogD: 3.08

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: 3.59

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