Summary

IMPPAT Phytochemical identifier: IMPHY000950

Phytochemical name: Digitogenin

Synonymous chemical names:
digitogenin

External chemical identifiers:
CID:441886, ChEBI:28431, ZINC:ZINC000008234222, FDASRS:0KY44Q8S8O, SureChEMBL:SCHEMBL1746877

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@@H]1O)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C

InChI:
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1

InChIKey:
COVOPPXLDJVUSC-JPYPKGSXSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H][C@@H]5O))[C@@H]CC[C@@H][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O)))))))))C

Functional groups:
CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.175

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Chemical structure download