16-Dehydropregnenolone
PubChem CID: 92871
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 16-Dehydropregnenolone, 1162-53-4, 16-Dehydropregnolone, Pregnadienolone, 3beta-Hydroxypregna-5,16-dien-20-one, 16,17-Didehydropregnenolone, .DELTA.16-Pregnenolone, delta16-Pregnenolone, (-)-Pregnadienolone, Pregna-5,16-dien-20-one, 3-hydroxy-, (3b)-, (3beta)-3-hydroxypregna-5,16-dien-20-one, Delta(16)-pregnenolone, Pregna-5,16-dien-20-one, 3-hydroxy-, (3beta)-, 5,16-Pregnadien-3beta-ol-20-one, NSC 15467, UNII-7349506P5S, Pregna-5,16-dienolone, EINECS 214-602-8, NSC-15467, Pregna-5,16-dien-20-one, 3.beta.-hydroxy-, 1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, Pregna-5,16-dien-20-one, 3-hydroxy-, (3.beta.)-, 7349506P5S, CHEBI:27486, DTXSID401016789, 5,16-Pregnadien-3.beta.-ol-20-one, Pregna-5,16-dien-20-one, 3beta-hydroxy-, 3.BETA.-HYDROXY-20-OXOPREGNA-5,16-DIENE, 3.BETA.-HYDROXYPREGNA-5,16-DIEN-20-ONE, 3.BETA.-HYDROXY-.DELTA.5,16-PREGNADIEN-20-ONE, MFCD00046219, 3-beta-Hydroxypregna-5,16-dien-20-one, 3-Hydroxypregna-5,16-dien-20-one #, 1-((3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanone, (3b)-3-Hydroxypregna-5,16-dien-20-one, (3.beta.)-3-Hydroxypregna-5,16-dien-20-one, SCHEMBL177687, Pregna-5, 3.beta.-hydroxy-, DTXCID801474987, 5,16-Pregnadien-3b-ol-20-one, NSC15467, 5,16-Pregnadien-3I2-ol-20-one, BBL029914, LMST02030164, STK801867, 3b-Hydroxypregna-5,16-dien-20-one, AKOS005622678, FD40257, Pregna-5, 3-hydroxy-, (3.beta.)-, NCGC00325004-01, 3 beta-Hydroxy-5,16-pregnadien-20-one, 3 beta-hydroxypregna-5,16-dien-20-one, AC-12900, AS-14017, NS00045493, G77638, Pregna-5,16-dien-20-one,3-hydroxy-,(3b)-, 3BETA-HYDROXY-20-OXOPREGNA-5,16-DIENE, AB01319784-02, Pregna-5,16-dien-20-one, 3beta-hydroxy-(8CI), 3BETA-HYDROXY-DELTA5,16-PREGNADIEN-20-ONE, Q27103159, Pregna-5,16-dien-20-one, 3-hydroxy-, (3beta)-(9CI), 214-602-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Androstane steroids, Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC=C5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | 3beta-hydroxypregna-5,16-dien-20-one, also known as 16-dehydropregnenolone or 5,16-pregnadien-3beta-ol-20-one, is a member of the class of compounds known as 20-oxosteroids. 20-oxosteroids are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Thus, 3beta-hydroxypregna-5,16-dien-20-one is considered to be a steroid lipid molecule. 3beta-hydroxypregna-5,16-dien-20-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 3beta-hydroxypregna-5,16-dien-20-one can be found in fenugreek, which makes 3beta-hydroxypregna-5,16-dien-20-one a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C4CCCCC4=CCC3C2C1 |
| Inchi Key | YLFRRPUBVUAHSR-RRPFGEQOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 16-dehydropregnenolone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CC=C(C)C(C)=O, CO |
| Compound Name | 16-Dehydropregnenolone |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1 |
| Smiles | CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)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 Hemidesmus Indicus (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all