Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006840

Phytochemical name: Cortisone

Synonymous chemical names:
cortisone

External chemical identifiers:
CID:CID_222786, ChEMBL:CHEMBL1499, ChEBI: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:
CO, CC(C)=O, CC(=O)C, CC(=O)C=C(C)C

Link to spectral information:
MSBNK-NaToxAq-NA000018, MSBNK-NaToxAq-NA000025, MSBNK-NaToxAq-NA000023, MSBNK-NaToxAq-NA000022, MSBNK-NaToxAq-NA000021, MSBNK-NaToxAq-NA000020, MSBNK-NaToxAq-NA000019, MSBNK-NaToxAq-NA000017, MSBNK-NaToxAq-NA000012, MSBNK-NaToxAq-NA000015, MSBNK-NaToxAq-NA000014, MSBNK-NaToxAq-NA000013, MSBNK-UFZ-UF415401, MSBNK-NaToxAq-NA000011, MSBNK-NaToxAq-NA000010, MSBNK-NaToxAq-NA000009, MSBNK-NaToxAq-NA000008, MSBNK-NaToxAq-NA000016, MSBNK-UFZ-UF415402, MSBNK-UFZ-WANA0302237762PH, MSBNK-UFZ-UF415404, MSBNK-UFZ-WANA030225AF82PH, MSBNK-NaToxAq-NA000007, MSBNK-UFZ-WANA0302213166PH, MSBNK-UFZ-WANA0302155BE0PH, MSBNK-UFZ-WANA030213D9F1PH, MSBNK-UFZ-WANA030211C9CFPH, MSBNK-UFZ-WANA030205070APH, MSBNK-UFZ-WANA030203B085PH, MSBNK-UFZ-WANA030201AD6CPH, MSBNK-UFZ-UF423104, MSBNK-UFZ-UF423103, MSBNK-UFZ-UF423102, MSBNK-UFZ-UF423101, MSBNK-UFZ-UF415704, MSBNK-UFZ-UF415703, MSBNK-UFZ-UF415702, MSBNK-UFZ-UF415701, MSBNK-UFZ-UF415403, MSBNK-NaToxAq-NA000006, MSBNK-NaToxAq-NA000024, MSBNK-NaToxAq-NA000004, MSBNK-Athens_Univ-AU239360, MSBNK-Athens_Univ-AU239359, MSBNK-Athens_Univ-AU239358, MSBNK-Athens_Univ-AU239357, MSBNK-Athens_Univ-AU239306, MSBNK-Athens_Univ-AU239305, MSBNK-Athens_Univ-AU239304, MSBNK-Athens_Univ-AU239303, MSBNK-Athens_Univ-AU239302, MSBNK-Athens_Univ-AU239301, MSBNK-Antwerp_Univ-METOX_N103341_CB20, MSBNK-Antwerp_Univ-METOX_N103328_9C9C, MSBNK-Antwerp_Univ-METOX_N103309_EF88, MSBNK-Antwerp_Univ-METOX_N103306_F638, MSBNK-ACES_SU-AS001246, MSBNK-ACES_SU-AS000303, MSBNK-NaToxAq-NA000005, MSBNK-Eawag-EQ319901, MSBNK-Eawag-EQ319902, MSBNK-Antwerp_Univ-METOX_N103309_FB57, MSBNK-Eawag-EQ319904, MSBNK-Eawag-EQ319903, MSBNK-NaToxAq-NA000002, MSBNK-Eawag-EQ319959, MSBNK-Eawag-EQ319958, MSBNK-Eawag-EQ319957, MSBNK-Eawag-EQ319956, MSBNK-Eawag-EQ319955, MSBNK-Eawag-EQ319954, MSBNK-NaToxAq-NA000001, MSBNK-Eawag-EQ319952, MSBNK-Eawag-EQ319905, MSBNK-Eawag-EQ319953, MSBNK-Eawag-EQ319906, MSBNK-Eawag-EQ319907, MSBNK-NaToxAq-NA000003, MSBNK-Eawag-EQ319908, MSBNK-Eawag-EQ319909, MSBNK-Eawag-EQ319951

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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