8beta,13beta-epoxy-ent-labd-14-en-17,6beta-olide

ID: ALA3298793

Chembl Id: CHEMBL3298793

PubChem CID: 90683271

Max Phase: Preclinical

Molecular Formula: C20H30O3

Molecular Weight: 318.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3[C@@H]3C[C@@]2(O1)C(=O)O3

Standard InChI:  InChI=1S/C20H30O3/c1-6-18(4)11-8-14-19(5)10-7-9-17(2,3)15(19)13-12-20(14,23-18)16(21)22-13/h6,13-15H,1,7-12H2,2-5H3/t13-,14-,15+,18+,19-,20-/m0/s1

Standard InChI Key:  GDRJYAYEFNIHKA-LFZGFYNSSA-N

Alternative Forms

1. Parent:

   

   ALA3298793

   (1S,3S,6S,7R,12R,13S)-3-ethenyl-3,7,11,11-tetramethyl-2,14-dioxatetracyclo[11.2.1.01,6.07,12]hexadecan-15-one

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: 318.46

Molecular Weight (Monoisotopic): 318.2195

AlogP: 4.26

#Rotatable Bonds: 1

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: 3.53

References

1. Lin ZM, Guo YX, Wang SQ, Wang XN, Chang WQ, Zhou JC, Yuan H, Lou H..  (2014)  Diterpenoids from the Chinese liverwort Heteroscyphus tener and their antiproliferative effects.,  77  (6): [PMID:24940845] [10.1021/np5000507]

Source

Source(1):

• Scientific Literature