3-ethylenedioxy-28-hydroxy-olean-18-ene

ID: ALA3786595

Chembl Id: CHEMBL3786595

PubChem CID: 127031582

Max Phase: Preclinical

Molecular Formula: C32H52O3

Molecular Weight: 484.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CCC6(OCCO6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1

Standard InChI:  InChI=1S/C32H52O3/c1-26(2)12-15-31(21-33)16-14-29(6)22(23(31)20-26)8-9-25-28(5)13-17-32(34-18-19-35-32)27(3,4)24(28)10-11-30(25,29)7/h20,22,24-25,33H,8-19,21H2,1-7H3/t22-,24+,25-,28+,29-,30-,31-/m1/s1

Standard InChI Key:  SXYLITRDEAEYTJ-GJZVSPAWSA-N

Alternative Forms

1. Parent:

   

   ALA3786595

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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: 484.77

Molecular Weight (Monoisotopic): 484.3916

AlogP: 7.52

#Rotatable Bonds: 1

Polar Surface Area: 38.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 2.29

References

1. Cerón-Romero L, Paoli P, Camici G, Flores-Morales V, Rios MY, Ramírez-Espinosa JJ, Hidalgo-Figueroa S, Navarrete-Vázquez G, Estrada-Soto S..  (2016)  In vitro and in silico PTP-1B inhibition and in vivo antidiabetic activity of semisynthetic moronic acid derivatives.,  26  (8): [PMID:26961283] [10.1016/j.bmcl.2016.02.082]

Source

Source(1):

• Scientific Literature