24-methylenecycloartan-3beta,21-diol

ID: ALA2331820

PubChem CID: 71716352

Max Phase: Preclinical

Molecular Formula: C31H52O2

Molecular Weight: 456.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

Standard InChI:  InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(18-32)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1

Standard InChI Key:  FJXNINQGUTYPNE-DLJSKDEVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2331820

   (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

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: 456.76

Molecular Weight (Monoisotopic): 456.3967

AlogP: 7.39

#Rotatable Bonds: 6

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: 3.37

References

1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD..  (2013)  Bioactive flavaglines and other constituents isolated from Aglaia perviridis.,  76  (3): [PMID:23301897] [10.1021/np3007588]

Source

Source(1):

• Scientific Literature