SID99355555

ID: ALA2004734

Chembl Id: CHEMBL2004734

PubChem CID: 46902089

Max Phase: Preclinical

Molecular Formula: C29H44O7

Molecular Weight: 504.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(O)CC(=O)OC[C@]12CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)[C@@H]1CC(C1=CC(=O)OC1O)O2

Standard InChI:  InChI=1S/C29H44O7/c1-17(30)13-23(31)34-16-29-12-8-21-27(4)10-6-9-26(2,3)20(27)7-11-28(21,5)22(29)15-19(36-29)18-14-24(32)35-25(18)33/h14,17,19-22,25,30,33H,6-13,15-16H2,1-5H3/t17?,19?,20-,21+,22-,25?,27-,28+,29+/m0/s1

Standard InChI Key:  CNOLKJVBUJUUQA-HZZPTJJVSA-N

Alternative Forms

1. Parent:

   

   ALA2004734

   3-hydroxybutanoic acid [(3aS,3bR,5aS,9aS,9bR,11aS)-2-(2-hydroxy-5-oxo-2H-furan-3-yl)-3b,6,6,9a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e]benzofuran-11a-yl]methyl ester

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: 504.66

Molecular Weight (Monoisotopic): 504.3087

AlogP: 4.29

#Rotatable Bonds: 5

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.52

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 2.36

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: 2.66

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays