11-Deoxy-12beta-hydroxy-16beta-methoxy alisol A 24-acetate

ID: ALA4475517

PubChem CID: 155537881

Max Phase: Preclinical

Molecular Formula: C33H54O7

Molecular Weight: 562.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](O)[C@@H](OC(C)=O)C(C)(C)O)[C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C33H54O7/c1-18(15-21(36)28(30(5,6)38)40-19(2)34)26-22(39-10)17-33(9)27(26)20(35)16-24-31(7)13-12-25(37)29(3,4)23(31)11-14-32(24,33)8/h18,20-24,28,35-36,38H,11-17H2,1-10H3/t18-,20-,21+,22+,23+,24+,28-,31+,32+,33+/m1/s1

Standard InChI Key:  MMSCSHVTCNYOAT-VWDUMGLQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475517

   ---

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: 562.79

Molecular Weight (Monoisotopic): 562.3870

AlogP: 4.99

#Rotatable Bonds: 7

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 2.71

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