Summary

IMPPAT Phytochemical identifier: IMPHY003245

Phytochemical name: Gitoxigenin

Synonymous chemical names:
gitoxigenin

External chemical identifiers:
CID:348482, ChEMBL:CHEMBL464658, ChEBI:38105, ZINC:ZINC000003978407, FDASRS:G36K2H8SME, SureChEMBL:SCHEMBL644087, MolPort-002-510-868

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

InChI:
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1

InChIKey:
PVAMXWLZJKTXFW-VQMOFDJESA-N

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

Functional groups:
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: 3.213

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Chemical structure download