Methyldigoxin

ID: ALA1697843

Cas Number: 30685-43-9

PubChem CID: 443946

Product Number: M336720, Order Now?

Max Phase: Approved

Molecular Formula: C42H66O14

Molecular Weight: 794.98

Molecule Type: Small molecule

Names and Identifiers

Synonyms: .beta.-methyldigoxin | 4'''-.beta.-methyldigoxin | 4'''-o-methyldigoxin | Digoxin, 4'''-o-methyl- | Lanirapid | Methyldigoxin | Methyldigoxin, beta | metildigoxin|Methyldigoxin|MEDIGOXIN|30685-43-9|Lanitop|Lanirapid|4'''-O-Methyldigoxin|beta-Methyldigoxin|Digoxin, 4'''-O-methyl-|Methyldigoxin, beta|.beta.-methyldigoxin|I7GG1YUC5V|4'''-.beta.-methyldigoxin|DTXSID0023294|Metildigoxin (INN)|METILDIGOXIN [INN]|3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,Show More⌵

Trade Names(1): Lanitop

Canonical SMILES:  CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C

Standard InChI:  InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1

Standard InChI Key:  IYJMSDVSVHDVGT-PEQKVOOWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1697843

   β-Methyl Digoxin

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 794.98

Molecular Weight (Monoisotopic): 794.4453

AlogP: 2.87

#Rotatable Bonds: 8

Polar Surface Area: 192.06

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.15

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: 2.57

Aromatic Rings: ┄

Heavy Atoms: 56

QED Weighted: 0.18

Np Likeness Score: 2.16

References

1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF..  (2008)  Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models.,  18  (2): [PMID:20020916] [10.1080/15376510701857262]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

3. PubChem BioAssay data set, 

4. WHO Anatomical Therapeutic Chemical Classification, 

5. British National Formulary (72nd edition), 

6. Sutherland JJ, Yonchev D, Fekete A, Urban L..  (2023)  A preclinical secondary pharmacology resource illuminates target-adverse drug reaction associations of marketed drugs.,  14  (1): [PMID:37468498] [10.1038/s41467-023-40064-9]

Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary