Cortisone
PubChem CID: 222786
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| Compound Synonyms | cortisone, 53-06-5, Kendall's compound E, Cortisate, Cortistal, Cortivite, Andreson, Cortisal, Reichstein's substance FA, Adrenalex, Cortogen, Reichstein Fa, Wintersteiner's compound F, 11-Dehydro-17-hydroxycorticosterone, Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-, 17-Hydroxy-11-dehydrocorticosterone, Cortandren, Cortison, Cortisona, 17,21-Dihydroxypregn-4-ene-3,11,20-trione, 4-Pregnene-17alpha,21-diol-3,11,20-trione, Cortisonum, Kortison, 17alpha-Hydroxy-11-dehydrocorticosterone, NSC 9703, 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione, 17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione, Cortisonum [INN-Latin], Pregn-4-en-17alpha,21-diol-3,11,20-trione, Cortisona [INN-Spanish], NSC-9703, EINECS 200-162-4, Kendall's compound, [3H]-cortisone, Prestwick_132, UNII-V27W9254FZ, DTXSID5022857, CHEBI:16962, AI3-52938, V27W9254FZ, delta(sup4)-pregnene-17alpha,21-diol-3,11,20-trione, MFCD00003610, MLS000028540, DTXCID102857, [3H]cortisone, NSC9703, Cortisone (INN), (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione, SMR000058334, CORTISONE [INN], Cortisonum (INN-Latin), 17.alpha.-Hydroxy-11-dehydrocorticosterone, Cortisona (INN-Spanish), CORTISONE (USP-RS), CORTISONE [USP-RS], Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy, Delta(4)-pregnene-17alpha,21-diol-3,11,20-trione, Cortisone [INN:BAN], (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-5,17-dione, PREDNISONE IMPURITY A (EP IMPURITY), PREDNISONE IMPURITY A [EP IMPURITY], HYDROCORTISONE IMPURITY B (EP IMPURITY), HYDROCORTISONE IMPURITY B [EP IMPURITY], CAS-53-06-5, Cortisone (TN), NCGC00095935-01, Kendalls Compound E, Corlin (Salt/Mix), Therapeutic Cortisone, Cortisone (Standard), Cortelan (Salt/Mix), Ricortex (Salt/Mix), Cortadren (Salt/Mix), Scheroson (Salt/Mix), Cortisone, >=98%, Opera_ID_541, CORTISONE [MI], Reichsteins Substance Fa, Prestwick0_000273, Prestwick1_000273, Prestwick2_000273, Prestwick3_000273, Spectrum5_002051, CORTISONE [VANDF], bmse000663, CORTISONE [WHO-DD], SCHEMBL4888, CHEMBL1499, Lopac0_000240, BSPBio_000146, Cortisonum 30 Special Order, MLS001076142, MLS001424269, MLS002207137, 17.alpha.,11,20-trione, SPBio_002365, Cortisone, 1mg/ml in Methanol, BPBio1_000162, GTPL5171, BDBM13739, H02AB10, MSK2228, S01BA03, Cortisone 0.1 mg/ml in Methanol, HMS1568H08, HMS2052A21, HMS2095H08, HMS2235P19, HMS3260P21, HMS3712H08, Tox21_111539, Tox21_301440, Tox21_500240, HY-17461R, LMST02030090, s5869, AKOS015840096, AKOS015894868, Tox21_111539_1, 1ST2228, CCG-101143, CS-5097, DB14681, FC20558, LP00240, NC00393, SDCCGSBI-0050228.P002, 4-Pregnene-17.alpha.,11,20-trione, NCGC00023939-03, NCGC00023939-04, NCGC00023939-05, NCGC00023939-06, NCGC00023939-07, NCGC00023939-08, NCGC00023939-09, NCGC00023939-11, NCGC00023939-15, NCGC00255108-01, NCGC00260925-01, Pregn-4-en-17.alpha.,11,20-trione, AC-33118, AS-11686, HY-17461, NCI60_042165, EU-0100240, NS00010356, C 2755, C00762, D07749, D96089, Pregn-4-ene-3,20-trione, 17,21-dihydroxy-, 17,21-Dihydroxy-pregn-4-ene-3,11,20-trione, .delta.(sup4)-pregnene-17.alpha.,11,20-trione, 4-Pregnene-17.alpha.,21-diol-3,11,20-trione, Q423185, SR-01000000094, Pregn-4-en-17.alpha.,21-diol-3,11,20-trione, SR-01000000094-3, 17.alpha.,21-Dihydroxy-4-pregnene-3,11,20-trione, BRD-K43736954-001-03-3, Cortisone, certified reference material, TraceCERT(R), WLN: L E5 B666 CV OV MUTJ A1 E1 FV1Q FQ, .DELTA.4-pregnene-17.alpha.,21-diol-3,11,20-trione, 17.alpha.,21.beta.-Dihydroxypregn-4-ene-3,11,20-trione, (10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione, 17,21-Dihydroxy-pregn-4-ene-3,11,20-trione, 17-Hydroxy-11-dehydrocorticosterone, 11-Dehydro-17-hydroxycorticosterone, 200-162-4, Kendall's Compound E, 4-Pregnene-17alpha,21-diol-3,11,20-trione, Reichstein's Substance Fa, UQC |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | OCC=O)[C@@]O)CC[C@@H][C@]5C)CC=O)[C@H][C@H]6CCC=CC=O)CC[C@]%106C |
| Heavy Atom Count | 26.0 |
| Pathway Kegg Map Id | map00140 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | A naturally occurring glucocorticoid. It has been used in replacement therapy for adrenal insufficiency and as an anti-inflammatory agent. Cortisone itself is inactive. It is converted in the liver to the active metabolite hydrocortisone. (From Martindale, The Extra Pharmacopoeia, 30th ed, p726) -- Pubchem, Cortisone is a hormone. Chemically it is a corticosteroid with formula C21H28O5 and IUPAC name 17-hydroxy-11-dehydrocorticosterone. It is closely related to corticosterone. -- Wikipedia, One of cortisone's effects on the body, and a potentially harmful side effect when administered clinically, is the suppression of the immune system. This is an explanation for the apparent correlation between high stress and sickness. -- Wikipedia [HMDB] |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1 |
| Classyfire Subclass | Hydroxysteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Enzyme Uniprot Id | P51857, P28845, Q13268 |
| Uniprot Id | P51857, P80365, P28845, Q13268, P08185, P04278, O35627, Q9GK37, P06536, P06401, P15207, P22199, Q14722, Q09470, Q99714, Q16637, n.a., P0A6C1, P00352, Q01453, P08482, P08684, Q99549, O89049, Q96KQ7, P83916, P10275, P39748, P49798, P04150, O75496, P21728, Q9R1A7, Q96FL8, Q9NUW8, Q13148, Q9Y6L6, Q9NPD5, O95342, Q16236, P04792, Q03181, P19838 |
| Iupac Name | (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT894, NPT2592, NPT149, NPT93, NPT94, NPT796, NPT109, NPT249, NPT4037, NPT713 |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Hydroxysteroids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O5 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFYSYFVPBJMHGN-ZPOLXVRWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.628 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 0.984 |
| Synonyms | 11-dehydro-17-Hydroxycorticosterone, 17-Hydroxy-11-dehydrocorticosterone, 17a,21-Dihydroxy-4-pregnene-3,11,20-trione, 17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione, 17α,21-dihydroxy-4-pregnene-3,11,20-trione, 4-Pregnene-17a,21-diol-3,11,20-trione, 4-Pregnene-17alpha,21-diol-3,11,20-trione, 4-Pregnene-17α,21-diol-3,11,20-trione, Andreson, Anusol HC, Balneol-Hc, Beta-Hc, Colocort, Compound E, Corlin, Cortadren, Cortandren, Cortef, Cortef Acetate, Cortisal, Cortisate, Cortison, Cortisone Acetate, Cortistal, Cortivite, Cortogen, Cortone, Cortril, delta(4)-Pregnene-17a,21-diol-3,11,20-trione, Delta(4)-Pregnene-17alpha,21-diol-3,11,20-trione, Dermacort, Dricort, Flexicort, Florinef, Fludrocortisone Acetate, Glycort, Hemsol-Hc, Hi-Cor, Incortin, Kendall's compound, Kendall's Compound E, Kortison, Locoid, Locoid Lipocream, Micort-Hc, Nogenic HC, Orabase HCA, Pandel, Pregn-4-en-17a,21-diol-3,11,20-trione, Pregn-4-en-17alpha,21-diol-3,11,20-trione, Pregn-4-en-17α,21-diol-3,11,20-trione, Prestwick_132, Reichstein Fa, Reichstein's Substance FA, Scheroson, Solu-Cortef, Stie-Cort, Texacort, Westcort, Wintersteiner's compound F, δ(4)-pregnene-17a,21-diol-3,11,20-trione, δ(4)-pregnene-17α,21-diol-3,11,20-trione, 11-Dehydro-17-hydroxycorticosterone, Kendall's compound e, Reichstein's substance fa, 17Α,21-dihydroxy-4-pregnene-3,11,20-trione, Δ(4)-pregnene-17α,21-diol-3,11,20-trione, Δ(4)-pregnene-17a,21-diol-3,11,20-trione, Balneol-HC, beta-HC, Compound e, Cortef acetate, Cortisone acetate, Fludrocortisone acetate, Hemsol-HC, Hi-cor, Kendall'S compound, Locoid lipocream, Micort-HC, Orabase hca, Reichstein fa, Solu-cortef, Stie-cort, Adreson, Cortone acetate, 17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl acetate, cortisone |
| Substituent Name | 21-hydroxysteroid, Progestogin-skeleton, Pregnane-skeleton, 20-oxosteroid, 17-hydroxysteroid, Oxosteroid, 11-oxosteroid, 3-oxosteroid, 3-oxo-delta-4-steroid, Delta-4-steroid, Cyclohexanone, Tertiary alcohol, Cyclic alcohol, Alpha-hydroxy ketone, Cyclic ketone, Ketone, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic homopolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CC(C)=O, CO |
| Compound Name | Cortisone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.868890000000001 |
| 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 |
| Smiles | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 21-hydroxysteroids |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13990591 - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference:ISBN:9780387706375