Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004512

Phytochemical name: Digitoxigenin

Synonymous chemical names:
digitoxigenin

External chemical identifiers:
CID:CID_4369270, ChEMBL:CHEMBL1453, ChEBI:CHEBI:42219, ZINC:ZINC000003875959, FDASRS:S63WOD4VOL, SureChEMBL:SCHEMBL61224, MolPort-002-513-646

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

InChIKey:
XZTUSOXSLKTKJQ-CESUGQOBSA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C

Functional groups:
CO, CC1=CC(=O)OC1

Link to spectral information:
MSBNK-NaToxAq-NA001632, MSBNK-NaToxAq-NA001631, MSBNK-NaToxAq-NA001633, MSBNK-NaToxAq-NA001630, MSBNK-ACES_SU-AS000896, MSBNK-NaToxAq-NA000867, MSBNK-NaToxAq-NA000866, MSBNK-ACES_SU-AS001628, MSBNK-NaToxAq-NA001629

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.165

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Chemical structure download