NA

ID: ALA4286286

Chembl Id: CHEMBL4286286

PubChem CID: 145990016

Max Phase: Preclinical

Molecular Formula: C23H31F3O3

Molecular Weight: 412.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1C[C@@]23CC[C@H]4[C@@H](CCC[C@@]4(C)COC(=O)/C=C/C(F)(F)F)[C@@H]2CC[C@]1(O)C3

Standard InChI:  InChI=1S/C23H31F3O3/c1-15-12-21-9-5-17-16(18(21)6-10-22(15,28)13-21)4-3-8-20(17,2)14-29-19(27)7-11-23(24,25)26/h7,11,16-18,28H,1,3-6,8-10,12-14H2,2H3/b11-7+/t16-,17+,18+,20+,21-,22+/m1/s1

Standard InChI Key:  XKXARQDJCDXAJM-AYYXDRKYSA-N

Alternative Forms

1. Parent:

   

   ALA4286286

   ---

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: 412.49

Molecular Weight (Monoisotopic): 412.2225

AlogP: 5.34

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: 2.33

References

1. Wang M, Li H, Xu F, Gao X, Li J, Xu S, Zhang D, Wu X, Xu J, Hua H, Li D..  (2018)  Diterpenoid lead stevioside and its hydrolysis products steviol and isosteviol: Biological activity and structural modification.,  156  [PMID:30059803] [10.1016/j.ejmech.2018.07.052]

Source

Source(1):

• Scientific Literature