(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
PubChem CID: 129316661
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| Compound Synonyms | (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one, CHEBI:156165, N-(9-Oxofluoren-3-yl)-Acetamide, AKOS032948216, 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCC)C))/C=C/CCCCCC5C)CCCC6CCC=CC=O)CCC%106C)))))))O))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of the roots of Phaseolus vulgaris (kidney bean) and the stems of Phoenix dactylifera (date). (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one is found in many foods, some of which are green bean, pulses, fruits, and yellow wax bean. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H46O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCC3C4CCCC4CCC3C2CC1 |
| Inchi Key | FFKIQLXJMQUBQZ-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Acetamide, N-(9-oxofluoren-3-yl)-, N-(9-Oxofluoren-3-yl)-acetamide, (6beta,22e)-6-hydroxystigmasta-4,22-dien-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC(=O)C=C(C)C, CO |
| Compound Name | (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one |
| Exact Mass | 426.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+ |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)O)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729