[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.0^{1,3}.0^{5,7}]hexadecan-5-yl]methyl butanoate

ID: ALA507231

Chembl Id: CHEMBL507231

PubChem CID: 10431477

Max Phase: Preclinical

Molecular Formula: C24H38O5

Molecular Weight: 406.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2O[C@]2(COC(=O)CCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1

Standard InChI:  InChI=1S/C24H38O5/c1-6-7-20(25)27-15-23-14-19-24(29-19)17(21(3,4)26)11-13-22(24,5)12-10-16(2)8-9-18(23)28-23/h17-19,26H,2,6-15H2,1,3-5H3/t17-,18-,19+,22+,23-,24-/m0/s1

Standard InChI Key:  XBLVYJLQXWKQSA-HTZYOADXSA-N

Alternative Forms

1. Parent:

   

   ALA507231

   [(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl butanoate

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: 406.56

Molecular Weight (Monoisotopic): 406.2719

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 71.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: 3.05

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