n-Propyl-1alpha,2alpha-epoxy-3beta-hydroxyl-oleanane-12-o-en-28-oate

ID: ALA4513356

PubChem CID: 155538890

Max Phase: Preclinical

Molecular Formula: C33H52O4

Molecular Weight: 512.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)[C@H]5O[C@H]5[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C33H52O4/c1-9-18-36-27(35)33-16-14-28(2,3)19-21(33)20-10-11-23-31(7,30(20,6)15-17-33)13-12-22-29(4,5)25(34)24-26(37-24)32(22,23)8/h10,21-26,34H,9,11-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,30+,31+,32-,33-/m0/s1

Standard InChI Key:  HZQNPRROMOHSPL-AMQPRJFBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513356

   ---

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: 512.78

Molecular Weight (Monoisotopic): 512.3866

AlogP: 7.09

#Rotatable Bonds: 3

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.68

CX Basic pKa: ┄

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 3.04

References

1. Liang ZM, Wang XH, Huang LR, Li QJ, Guan TQ, Hao XJ, Luo H, Yang XS..  (2016)  1α,2α-Epoxy-3β-hydroxy oleanolic acid derivatives regulation of the metabolism, haemolysis and β-lactamase gene expression in vitro and their structure-microbicidal activity relationship.,  26  (16): [PMID:27436581] [10.1016/j.bmcl.2016.07.020]

Source

Source(1):

• Scientific Literature