(1S,3R,6S,8R,11S,12S,15Z,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one
| Internal ID | 6efe551f-8c90-43b1-9c9b-627f44e9d2a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3R,6S,8R,11S,12S,15Z,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one |
| SMILES (Canonical) | CC=C1C(=O)CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C |
| SMILES (Isomeric) | C/C=C/1\C(=O)C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C |
| InChI | InChI=1S/C24H35NO/c1-6-16-19(26)13-22(4)20-8-7-17-15(2)18(25-5)9-10-23(17)14-24(20,23)12-11-21(16,22)3/h6,17-18,20,25H,2,7-14H2,1,3-5H3/b16-6+/t17-,18-,20-,21+,22-,23+,24-/m0/s1 |
| InChI Key | RGADTGZXHGYDQJ-LTZKVTMUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6S,8R,11S,12S,15Z,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ab73f40-8550-11ee-9f89-6fe75991371f.jpg "2D Structure of (1S,3R,6S,8R,11S,12S,15Z,16S)-15-ethylidene-12,16-dimethyl-6-(methylamino)-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.12% | 83.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.33% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.51% | 96.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.47% | 89.34% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.02% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 87.34% | 99.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.19% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.86% | 93.03% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.61% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.88% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.84% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.17% | 82.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.95% | 95.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.58% | 96.21% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.55% | 94.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.19% | 97.09% |
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.
| Buxus balearica |
| PubChem | 101280215 |
| LOTUS | LTS0241677 |
| wikiData | Q104888294 |