3beta-Hydroxy-olean-12-en-28-prenylate

ID: ALA2283547

PubChem CID: 76309110

Max Phase: Preclinical

Molecular Formula: C35H56O3

Molecular Weight: 524.83

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H56O3/c1-23(2)14-21-38-29(37)35-19-17-30(3,4)22-25(35)24-10-11-27-32(7)15-13-28(36)31(5,6)26(32)12-16-34(27,9)33(24,8)18-20-35/h10,14,25-28,36H,11-13,15-22H2,1-9H3/t25-,26-,27+,28-,32-,33+,34+,35-/m0/s1

Standard InChI Key:  KLGMAXQIMCVYAF-PUZPAKLESA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2283547

   3BETA-HYDROXY-OLEAN-12-EN-28-PRENYLATE

Molecule Features

Natural Product: No

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: 524.83

Molecular Weight (Monoisotopic): 524.4229

AlogP: 8.66

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.10

CX LogD: 8.10

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 3.15

References

1. Mallavadhani UV, Mahapatra A, Pattnaik B, Vanga N, Suri N, Saxena AK.  (2013)  Synthesis and anti-cancer activity of some novel C-17 analogs of ursolic and oleanolic acids,  22  (3): [10.1007/s00044-012-0106-y]

Source

Source(1):

• Scientific Literature