Withanone
PubChem CID: 21679027
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| Compound Synonyms | withanone, 27570-38-3, NSC-179884, UNII-GY036XA633, (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one, GY036XA633, 6,7-epoxy-5,17-dihydroxy-1-oxowitha-2,24-dienolide, (22R)-5alpha,17alpha-Dihydroxy-6alpha,7alpha, compound 11 [PMID: 30776236], (5alpha,6alpha,7alpha,22R)-5,17-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione, compound 11 (PMID: 30776236), (5.ALPHA.,6.ALPHA.,7.ALPHA.,22R)-5,17-DIHYDROXY-6,7:22,26-DIEPOXYERGOSTA-2,24-DIENE-1,26-DIONE, DTXSID40950237, Withanone(sh), (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-((1R)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo(9.7.0.02,4.05,10.014,18)octadec-7-en-9-one, Withanone (Standard), Withanone, analytical standard, CHEMBL516703, SCHEMBL2234025, GTPL13098, CHEBI:231685, 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one, CBA57038, BDBM50599324, EX-A11175, AKOS040762509, HY-129692R, DA-68707, MS-28706, HY-129692, CS-0107490, WITHANONE (CONSTITUENT OF ASHWAGANDHA ROOT), Q27279346, (22R)-5alpha,17alpha-Dihydroxy-6alpha,7alpha:22,26-diepoxyergosta-2,24-diene-1,26-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=CC)C=O)O[C@H]C6)[C@H][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C4C(O)CCCC4C4OC4C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAZIYUIDUNHZRG-PCTWTJKKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 5α,17α-dihydroxy-1-oxo-6α,7α-epoxy-22r-witha-2,24-dienolide (withanone), withanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C |
| Compound Name | Withanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.547257200000002 |
| Inchi | InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Withania Coagulans (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all