2-O-acetyl-maslinic acid

ID: ALA4534526

Cas Number: 758718-51-3

PubChem CID: 21579254

Max Phase: Preclinical

Molecular Formula: C32H50O5

Molecular Weight: 514.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O

Standard InChI:  InChI=1S/C32H50O5/c1-19(33)37-22-18-29(6)23(28(4,5)25(22)34)11-12-31(8)24(29)10-9-20-21-17-27(2,3)13-15-32(21,26(35)36)16-14-30(20,31)7/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22+,23-,24+,25-,29-,30+,31+,32-/m0/s1

Standard InChI Key:  SLLMHUNWRZOHCM-PROZZQCMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534526

   (2alpha,3beta)-2-(Acetyloxy)-3-hydroxy-olean-12-en-28-oic acid

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: 514.75

Molecular Weight (Monoisotopic): 514.3658

AlogP: 6.78

#Rotatable Bonds: 2

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.74

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 3.36

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: 3.29

References

1. Serbian I, Siewert B, Al-Harrasi A, Csuk R..  (2019)  2-O-(2-chlorobenzoyl) maslinic acid triggers apoptosis in A2780 human ovarian carcinoma cells.,  180  [PMID:31330447] [10.1016/j.ejmech.2019.07.049]

Source

Source(1):

• Scientific Literature