Digitoxigenin bisdigitoxoside

ID: ALA1908060

PubChem CID: 10865135

Max Phase: Preclinical

Molecular Formula: C35H54O10

Molecular Weight: 634.81

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Digitoxigenin Bisdigitoxoside | Digitoxigenin bisdigitoxoside|CHEMBL1908060

Canonical SMILES:  C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C35H54O10/c1-18-31(39)26(36)15-30(42-18)45-32-19(2)43-29(16-27(32)37)44-22-7-10-33(3)21(14-22)5-6-25-24(33)8-11-34(4)23(9-12-35(25,34)40)20-13-28(38)41-17-20/h13,18-19,21-27,29-32,36-37,39-40H,5-12,14-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25-,26+,27+,29+,30+,31-,32-,33+,34-,35+/m1/s1

Standard InChI Key:  CERUVRSAHAFOLZ-OHASGAGQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1908060

   DIGITOXIGENIN BISDIGITOXOSIDE

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: 634.81

Molecular Weight (Monoisotopic): 634.3717

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 144.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.18

CX Basic pKa: 0.24

CX LogP: 3.42

CX LogD: 3.00

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: 2.64

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