Stigmasta-4,22-Dien-3-One
PubChem CID: 6442194
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| Compound Synonyms | Stigmasta-4,22-dien-3-one, 20817-72-5, Stigmasta-4,22-dien-3-one, (22E)-, 55722-32-2, (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (22E)-Stigmasta-4,22-dien-3-one, 4,22-Cholestadien-24beta-ethyl-3-one, (8S,9S,10R,13R,14S,17R)-17-((E,2S,5S)-5-Ethyl-6-methyl-hept-3-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, (8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, 4,22-Cholestadien-24-beta-ethyl-3-one, stigmasta-4-22-dien-3-one, CHEMBL3138641, CHEBI:184108, MKGZDUKUQPPHFM-LPJPOILFSA-N, HY-N9596, AKOS022184742, FS42628, DA-78050, FS-10012, (8S,9S,10R,13R,14S,17R)-17-((2R,5S,E)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, Stigmasta-4,22-dien-3-one, (22E,24S)-Stigmasta-4,22-dien-3-one, (24S)-24-Ethylcholesta-4,22-dien-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Stigmasta-4-22-dien-3-one 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. Stigmasta-4-22-dien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Stigmasta-4-22-dien-3-one can be found in soy bean, which makes stigmasta-4-22-dien-3-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q9Y6L6, Q9NPD5 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 8.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKGZDUKUQPPHFM-LPJPOILFSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -6.376 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.326 |
| Synonyms | (22E)-Stigmasta-4,22-dien-3-one, 4,22-Cholestadien-24-ethyl-3-one, 4,22-Stigmastadiene-3-one, Stigmasta-4,22-dien-3-one, Stigmastadienone |
| Compound Name | Stigmasta-4,22-Dien-3-One |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.423853200000001 |
| Inchi | InChI=1S/C29H46O/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/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Sesquipedalis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Linaria Genistifolia (Plant) Rel Props:Source_db:npass_chem_all