3-Oxo-Olean-12-en-29-oic acid methyl ester

ID: ALA490342

PubChem CID: 14707316

Max Phase: Preclinical

Molecular Formula: C31H48O3

Molecular Weight: 468.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C31H48O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1

Standard InChI Key:  PRTLPCCWLFLSPD-JCJNWAOQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA490342

   methyl (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 468.72

Molecular Weight (Monoisotopic): 468.3603

AlogP: 7.53

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.30

CX LogD: 7.30

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: 3.10

References

1. Sun DA, Starck SR, Locke EP, Hecht SM..  (1999)  DNA polymerase beta inhibitors from Sandoricum koetjape.,  62  (8): [PMID:10479314] [10.1021/np990104r]

Source

Source(1):

• Scientific Literature