3beta-hydroxyrus-12,19(29)-dien-28-oic acid

ID: ALA517522

PubChem CID: 21670092

Max Phase: Preclinical

Molecular Formula: C30H46O3

Molecular Weight: 454.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C

Standard InChI:  InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18,21-24,31H,2,9-17H2,1,3-7H3,(H,32,33)/t18-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Standard InChI Key:  VPMTUSRUIJFRMW-XCYSCKFXSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA517522

   3beta-Hydroxyrus-12,19(29)-dien-28-oic acid

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: 454.70

Molecular Weight (Monoisotopic): 454.3447

AlogP: 7.01

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.71

CX Basic pKa: ┄

CX LogP: 6.23

CX LogD: 3.61

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: 3.29

References

1. Deng JZ, Starck SR, Hecht SM..  (1999)  DNA polymerase beta inhibitors from Baeckea gunniana.,  62  (12): [PMID:10654412] [10.1021/np990240w]

Source

Source(1):

• Scientific Literature