Alisol B 23-acetate

ID: ALA4535717

Cas Number: 26575-95-1

PubChem CID: 14036811

Product Number: A422938, Order Now?

Max Phase: Preclinical

Molecular Formula: C32H50O5

Molecular Weight: 514.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C

Standard InChI:  InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1

Standard InChI Key:  NLOAQXKIIGTTRE-JSWHPQHOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4535717

   Alisol B Acetate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 514.75

Molecular Weight (Monoisotopic): 514.3658

AlogP: 6.41

#Rotatable Bonds: 5

Polar Surface Area: 76.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: 3.29

References

1. Luan ZL, Huo XK, Dong PP, Tian XG, Sun CP, Lv X, Feng L, Ning J, Wang C, Zhang BJ, Ma XC..  (2019)  Highly potent non-steroidal FXR agonists protostane-type triterpenoids: Structure-activity relationship and mechanism.,  182  [PMID:31494470] [10.1016/j.ejmech.2019.111652]

Source

Source(1):

• Scientific Literature