11beta-Methoxy alisol F

ID: ALA4483791

PubChem CID: 155540571

Max Phase: Preclinical

Molecular Formula: C31H50O5

Molecular Weight: 502.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC2=C3[C@H](C)C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]3C[C@]2(C)[C@@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@H]12

Standard InChI:  InChI=1S/C31H50O5/c1-17-14-20(26(33)28(4,5)34)36-21-16-31(8)18(24(17)21)15-19(35-9)25-29(6)12-11-23(32)27(2,3)22(29)10-13-30(25,31)7/h17,19-22,25-26,33-34H,10-16H2,1-9H3/t17-,19+,20+,21+,22+,25+,26-,29+,30+,31+/m1/s1

Standard InChI Key:  VZRVZTUXWXWINB-NWRBOSGGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4483791

   ---

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: 502.74

Molecular Weight (Monoisotopic): 502.3658

AlogP: 5.47

#Rotatable Bonds: 3

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.05

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: 3.26

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