Summary

IMPPAT Phytochemical identifier: IMPHY005636

Phytochemical name: Cortisone

Synonymous chemical names:
cortisone

External chemical identifiers:
CID:222786, ChEMBL:CHEMBL1499, ChEBI:16962, ZINC:ZINC000004083557, FDASRS:V27W9254FZ, SureChEMBL:SCHEMBL4888, MolPort-002-529-087

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Chemical structure information

SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI:
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

InChIKey:
MFYSYFVPBJMHGN-ZPOLXVRWSA-N

DeepSMILES:
OCC=O)[C@@]O)CC[C@@H][C@]5C)CC=O)[C@H][C@H]6CCC=CC=O)CC[C@]%106C

Functional groups:
CC(=O)C=C(C)C, CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)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: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Pregnane steroids

NP-Likeness score: 2.17

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Chemical structure download