ID: ALA497102

Max Phase: Preclinical

Molecular Formula: C22H34O5

Molecular Weight: 378.51

Molecule Type: Small molecule

Representations

Synonyms (1): stolonidiol acetate
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C22H34O5/c1-14-6-7-17-21(26-17,13-25-15(2)23)12-18-22(27-18)16(19(3,4)24)9-11-20(22,5)10-8-14/h16-18,24H,1,6-13H2,2-5H3/t16-,17-,18+,20+,21-,22-/m0/s1

Standard InChI Key:  WJHBGSKUBYCXPS-YGFCNAKASA-N

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

Properties

Molecular Weight: 378.51

Molecular Weight (Monoisotopic): 378.2406

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 71.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: 3.41

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