Summary

IMPPAT Phytochemical identifier: IMPHY014638

Phytochemical name: 19-Carboxydigitoxigenin

Synonymous chemical names:
19-carboxy digitoxigenin

External chemical identifiers:
CID:129674974

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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)CC(=O)O

InChI:
InChI=1S/C24H34O6/c1-22-7-5-18-19(24(22,29)9-6-17(22)14-10-21(28)30-13-14)3-2-15-11-16(25)4-8-23(15,18)12-20(26)27/h10,15-19,25,29H,2-9,11-13H2,1H3,(H,26,27)/t15-,16+,17-,18+,19-,22-,23+,24+/m1/s1

InChIKey:
KZNCKYZSVXSZPB-JDVQTGOYSA-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)))))))))CC=O)O

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

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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: 2.962

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Chemical structure download