ACETYLDIGITOXIN

Search structure
Trade Names:
Synonyms:
Status: Approved (1982)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: C01AA01
UNII: 0ZV4Q4L2FU

Structure
InChI Key HPMZBILYSWLILX-UMDUKNJSSA-N
Smile 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]6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)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

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Sodium/potassium-transporting ATPase inhibitor ISBN PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 1111-39-3
ChEBI 53773
ChEMBL CHEMBL3545057
DrugBank DB00511
DrugCentral 67
EPA CompTox DTXSID6022551
FDA SRS 0ZV4Q4L2FU
Human Metabolome Database HMDB0014652
Guide to Pharmacology 6794
PubChem 5284512
SureChEMBL SCHEMBL309649
ZINC ZINC000096006012
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