(4S,5R,8R,9R,10S,13R,14R,17R)-8-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | f5e20ffb-7e0f-4438-8e4e-937f2bde0e1d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (4S,5R,8R,9R,10S,13R,14R,17R)-8-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-17(2)19(4)24(31)16-18(3)21-8-9-25-27(21,6)14-12-26-28(7)13-11-23(30)20(5)22(28)10-15-29(25,26)32/h17-18,20-22,25-26,32H,4,8-16H2,1-3,5-7H3/t18-,20+,21-,22-,25-,26-,27-,28+,29-/m1/s1 |
| InChI Key | QDSGYUVUAVGSTH-RRJYUMNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (4S,5R,8R,9R,10S,13R,14R,17R)-8-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/247d8930-8587-11ee-897d-a97377cd35b1.jpg "2D Structure of (4S,5R,8R,9R,10S,13R,14R,17R)-8-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylidene-4-oxoheptan-2-yl]-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.49% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.34% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.85% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.99% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.63% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.96% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.38% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.12% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.90% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.39% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.32% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162951209 |
| LOTUS | LTS0052464 |
| wikiData | Q105218943 |