(8R,9S,10S,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | 4a2b2681-d01b-4121-97ad-491430fa3a51 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8R,9S,10S,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O3/c1-17(2)18(3)6-7-19(4)23-10-11-25-22-9-8-20-16-21(29)12-14-27(20,5)24(22)13-15-28(23,25)26(30)31/h12,14,16-17,19,22-25H,3,6-11,13,15H2,1-2,4-5H3,(H,30,31)/t19-,22-,23-,24+,25+,27-,28+/m1/s1 |
| InChI Key | JHPMFVKZPIBTMK-SHAYACKXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O3 |
| Molecular Weight | 424.60 g/mol |
| Exact Mass | 424.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10S,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0fe40900-85d4-11ee-82b0-f964e6235308.jpg "2D Structure of (8R,9S,10S,13S,14S,17R)-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-13-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.98% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.08% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.76% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.71% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.57% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.09% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.98% | 93.04% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.46% | 95.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.45% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.43% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.02% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.32% | 89.05% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
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 | 163020500 |
| LOTUS | LTS0207328 |
| wikiData | Q105128144 |