16beta-ethoxy alisol B 23-acetate

ID: ALA4557359

PubChem CID: 155554675

Max Phase: Preclinical

Molecular Formula: C34H54O6

Molecular Weight: 558.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCO[C@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](OC(C)=O)[C@H]1OC1(C)C)C[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C

Standard InChI:  InChI=1S/C34H54O6/c1-11-38-24-18-34(10)21(27(24)19(2)16-23(39-20(3)35)29-31(6,7)40-29)17-22(36)28-32(8)14-13-26(37)30(4,5)25(32)12-15-33(28,34)9/h19,22-25,28-29,36H,11-18H2,1-10H3/t19-,22+,23+,24+,25+,28+,29-,32+,33+,34+/m1/s1

Standard InChI Key:  XCWPBGZBCYHZRR-RLHODLSASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557359

   ---

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: 558.80

Molecular Weight (Monoisotopic): 558.3920

AlogP: 6.43

#Rotatable Bonds: 7

Polar Surface Area: 85.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 2.87

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