2-(1R,3aS)-10-Hydroxymethyl-3a-methyl-6-methylene-1,2,3,3a,4,5,6,7,8,11-decahydro-cyclopentacycloundecen-1-yl)-propan-2-ol

ID: ALA525171

Chembl Id: CHEMBL525171

PubChem CID: 11255167

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC/C=C(/CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1

Standard InChI:  InChI=1S/C20H32O2/c1-15-6-5-7-16(14-21)8-9-18-17(19(2,3)22)11-13-20(18,4)12-10-15/h7,9,17,21-22H,1,5-6,8,10-14H2,2-4H3/b16-7+,18-9+/t17-,20-/m1/s1

Standard InChI Key:  YNKXGNNMIQFXGP-PGFRGAQJSA-N

Alternative Forms

1. Parent:

   

   ALA525171

   2-[(1R,3aS,9E,12E)-10-(hydroxymethyl)-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-1-yl]propan-2-ol

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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 4.54

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 2.93

References

1. Yabe T, Yamada H, Shimomura M, Miyaoka H, Yamada Y..  (2000)  Induction of choline acetyltransferase activity in cholinergic neurons by stolonidiol: structure-activity relationship.,  63  (4): [PMID:10785408] [10.1021/np990263a]

Source

Source(1):

• Scientific Literature