7alpha-hydroxy alisol A

ID: ALA4540228

PubChem CID: 155550231

Max Phase: Preclinical

Molecular Formula: C30H50O6

Molecular Weight: 506.72

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H50O6/c1-16(13-20(32)25(35)27(4,5)36)17-9-12-29(7)18(17)14-19(31)24-28(6)11-10-22(33)26(2,3)21(28)15-23(34)30(24,29)8/h16,19-21,23-25,31-32,34-36H,9-15H2,1-8H3/t16-,19+,20+,21+,23-,24+,25-,28+,29+,30+/m1/s1

Standard InChI Key:  SDRBSSYOASHUNN-VAEVJGACSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540228

   ---

Molecule Features

Natural Product: No

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: 506.72

Molecular Weight (Monoisotopic): 506.3607

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 118.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.01

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: 3.19

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