Stigmast-7-en-3-ol
PubChem CID: 3080632
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| Compound Synonyms | Stigmast-7-enol, Stigmast-7-en-3-ol, 6869-99-4, Stigmast-7-en-3-ol, (3b)-, Stigmast-7-en-3-ol, (3beta)-, 22,23-Dihydrospinasterol, DTXSID90988383, 7-Stigmastenol, (1r,3ar,9as,9br,11ar)-1-((2r,5r)-5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta(a)phenanthren-7-ol, (1r,3ar,9as,9br,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol, STIGMAST-7-EN-3-OL, (3.BETA.)-, SCHEMBL4625070, (3b,5a)-Stigmast-7-en-3-ol, DTXCID401415525, 18525-35-4, (3I2,5I+-)-stigmast-7-en-3-ol, Stigmast-7-enol, (3beta,5alpha)-isomer, Stigmast-7-enol, (3beta,5alpha,24S)-isomer, (3S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CC[C@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CC[C@@H]C6)O)))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Stigmast-7-en-3-ol, also known as stigmast-7-enol, (3beta,5alpha,24s)-isomer or schottenol, belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmast-7-en-3-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Stigmast-7-en-3-ol can be found in common walnut, robusta coffee, and tea, which makes stigmast-7-en-3-ol a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YSKVBPGQYRAUQO-NEWNUQLJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9310344827586208 |
| Rotatable Bond Count | 6.0 |
| Synonyms | (3beta)-Stigmast-7-en-3-ol, 22,23-Dihydrospinasterol, delta7-Stigmastenol, Stigmast-7-en-3-ol, Stigmast-7-en-3-ol, (3beta)-, Stigmast-7-enol, Stigmast-7-enol, (3beta,5alpha,24S)-isomer, Stigmast-7-enol, (3beta,5alpha)-isomer, Schottenol, delta(7)-Stigmastenol, 7-stigmasterol, delta (7)-stigmasterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Stigmast-7-en-3-ol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.7356516000000015 |
| Inchi | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Chenopodium Album (Plant) Rel Props:Reference:ISBN:9788172363130 - 4. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279