Digitoxigenin monodigitoxoside

ID: ALA1908061

Chembl Id: CHEMBL1908061

PubChem CID: 15559191

Max Phase: Preclinical

Molecular Formula: C29H44O7

Molecular Weight: 504.66

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Digitoxigenin Monodigitoxoside | CHEMBL1908061|3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-Dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Canonical SMILES:  C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21+,22-,23+,25+,26-,27+,28-,29+/m1/s1

Standard InChI Key:  NQOMDNMTNVQXRR-DDSAFONSSA-N

Alternative Forms

1. Parent:

   

   ALA1908061

   DIGITOXIGENIN MONODIGITOXOSIDE

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: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.18

CX Basic pKa: 0.24

CX LogP: 3.24

CX LogD: 2.82

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 3.03

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature