(+)-(3S,4R,5R,8R,9R,10R,14S,17S,18S)-3,23-acetonide-30-norolean-12,20(29)-dien-28-oic acid

ID: ALA4756235

PubChem CID: 162656016

Max Phase: Preclinical

Molecular Formula: C32H48O4

Molecular Weight: 496.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C32H48O4/c1-20-10-15-32(26(33)34)17-16-30(6)21(22(32)18-20)8-9-24-28(4)13-12-25-29(5,19-35-27(2,3)36-25)23(28)11-14-31(24,30)7/h8,22-25H,1,9-19H2,2-7H3,(H,33,34)/t22-,23+,24+,25-,28-,29-,30+,31+,32-/m0/s1

Standard InChI Key:  BIEVGCOOBKZLFD-PRGPMLBASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756235

   ---

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: 496.73

Molecular Weight (Monoisotopic): 496.3553

AlogP: 7.53

#Rotatable Bonds: 1

Polar Surface Area: 55.76

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.69

CX Basic pKa: ┄

CX LogP: 6.37

CX LogD: 3.72

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 3.22

References

1. Zhang JF,Zhong WC,Li YC,Song YQ,Xia GY,Tian GH,Ge GB,Lin S.  (2020)  Bioactivity-Guided Discovery of Human Carboxylesterase Inhibitors from the Roots of Paeonia lactiflora.,  83  (10): [PMID:32951423] [10.1021/acs.jnatprod.0c00464]

Source

Source(1):

• Scientific Literature