(8S,9S,10R,13R,14S,17R)-17-[(E,2S,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
| Internal ID | ff443add-72fe-4e72-8cf0-ec996f70a059 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2S,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 |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C |
| SMILES (Isomeric) | 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 |
| 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+/m0/s1 |
| InChI Key | MKGZDUKUQPPHFM-MMXRWBBBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2S,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](https://plantaedb.com/storage/docs/compounds/2023/11/80587d50-8545-11ee-b075-bbce218f8314.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(E,2S,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")
| 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 | 98.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.30% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.29% | 85.30% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.05% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.16% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.20% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.71% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.48% | 94.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.50% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.48% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.49% | 82.69% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.88% | 93.18% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.45% | 89.92% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.25% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.67% | 95.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.59% | 99.18% |
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.
| Duhaldea cappa |
| Frullania brasiliensis |
| Microtropis japonica |
| Zanthoxylum integrifoliolum |
| PubChem | 99565666 |
| LOTUS | LTS0174016 |
| wikiData | Q105165990 |