ACETYLDIGITOXIN

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC C01AA01
UNII 0ZV4Q4L2FU
EPA CompTox DTXSID6022551

Structure

InChI Key HPMZBILYSWLILX-UMDUKNJSSA-N
Smiles CC(=O)O[C@H]1C[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]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O
InChI
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H66O14
Molecular Weight 806.99
AlogP 3.82
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 188.9
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 57.0

Bioactivity

Mechanism of Action Action Reference
Sodium/potassium-transporting ATPase inhibitor INHIBITOR ISBN PubMed PubMed
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-1
Organism : Homo sapiens
P05023 ENSG00000163399
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-1
Organism : Homo sapiens
P05026 ENSG00000143153
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-3
Organism : Homo sapiens
P13637 ENSG00000105409
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-2
Organism : Homo sapiens
P14415 ENSG00000129244
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-2
Organism : Homo sapiens
P50993 ENSG00000018625
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-4
Organism : Homo sapiens
Q13733 ENSG00000132681

Related Entries

Cross References

Resources Reference
ChEBI 53773
ChEMBL CHEMBL3545057
DrugBank DB00511
DrugCentral 67
FDA SRS 0ZV4Q4L2FU
Human Metabolome Database HMDB0014652
Guide to Pharmacology 6794
PubChem 5284512
SureChEMBL SCHEMBL309649
ZINC ZINC000096006012
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