Stigmasta-4,6-dien-3-one
PubChem CID: 12943206
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| Compound Synonyms | Stigmasta-4,6-dien-3-one, 24-ethylcholesta-4,6-dien-3-one, CHEBI:192034, 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of a stress metabolite of Manihot esculenta (cassava). Stigmasta-4,6-dien-3-one is found in soy bean and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Class | Steroids and steroid derivatives |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C29H46O |
| Inchi Key | KEAZWUZFBSXOMV-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | 24-Ethylcholesta-4,6-dien-3-one |
| Compound Name | Stigmasta-4,6-dien-3-one |
| Kingdom | Organic compounds |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | 0.0 |
| 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/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all