SID26756950

ID: ALA1701776

Chembl Id: CHEMBL1701776

PubChem CID: 16760085

Max Phase: Preclinical

Molecular Formula: C33H34O8

Molecular Weight: 558.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](O)C(OC(=O)c5ccccc5)=C[C@@]14C3=O)C2(C)C

Standard InChI:  InChI=1S/C33H34O8/c1-18-14-23-25(31(23,2)3)22-15-21(17-40-29(37)19-10-6-4-7-11-19)26(34)33(39)28(36)24(16-32(18,33)27(22)35)41-30(38)20-12-8-5-9-13-20/h4-13,15-16,18,22-23,25-26,28,34,36,39H,14,17H2,1-3H3/t18-,22-,23-,25+,26-,28+,32+,33+/m1/s1

Standard InChI Key:  XXNQRVSGMUAGMM-KGFNZFBPSA-N

Alternative Forms

1. Parent:

   

   ALA1701776

   [(1S,4R,5S,6R,9R,10R,12R,14R)-3-benzoyloxy-4,5,6-trihydroxy-11,11,14-trimethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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: 558.63

Molecular Weight (Monoisotopic): 558.2254

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.97

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 1.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays