25-O-methyl alisol A

ID: ALA4519986

Cas Number: 155801-00-6

PubChem CID: 102004721

Max Phase: Preclinical

Molecular Formula: C31H52O5

Molecular Weight: 504.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)[C@H](O)[C@@H](O)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

Standard InChI:  InChI=1S/C31H52O5/c1-18(16-22(33)26(35)28(4,5)36-9)19-10-14-30(7)20(19)17-21(32)25-29(6)13-12-24(34)27(2,3)23(29)11-15-31(25,30)8/h18,21-23,25-26,32-33,35H,10-17H2,1-9H3/t18-,21+,22+,23+,25+,26-,29+,30+,31+/m1/s1

Standard InChI Key:  GSXGAZVWBLDJCJ-HQLNBPMCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4519986

   25-MethoxyalisolA

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: 504.75

Molecular Weight (Monoisotopic): 504.3815

AlogP: 5.45

#Rotatable Bonds: 6

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.05

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: 3.23

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