Summary

IMPPAT Phytochemical identifier: IMPHY006386

Phytochemical name: Cardenolide

Synonymous chemical names:
cardenolide, proceragenin (cardenolide)

External chemical identifiers:
CID:53957771, ChEBI:71620, SureChEMBL:SCHEMBL1649319

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Chemical structure information

SMILES:
O=C1OCC(=C1)[C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2

InChI:
InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1

InChIKey:
JIUWTCXNUNHEGP-GJHPUSIBSA-N

DeepSMILES:
O=COCC=C5)[C@H]CC[C@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6

Functional groups:
CC1=CC(=O)OC1

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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: 2.678

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Chemical structure download