(5R,9R,10R,13S,14S,17S)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | f35f004c-a1d1-4ecf-96c3-fdba1e04ead5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,9R,10R,13S,14S,17S)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C=CC1C(O1)(C)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C30H46O2/c1-19(9-12-25-27(4,5)32-25)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h9-10,12,19-21,23,25H,11,13-18H2,1-8H3/b12-9+/t19-,20+,21+,23+,25+,28-,29+,30-/m1/s1 |
| InChI Key | NHJZKKCNKMFNLM-JYPJFDIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O2 |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/96a4c490-84d9-11ee-8e50-d1e6c9914286.jpg "2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(E,2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]but-3-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.73% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.97% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.93% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.79% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.31% | 82.69% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.25% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.78% | 96.77% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.21% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.07% | 94.45% |
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.
| Dysoxylum variabile |
| PubChem | 163047368 |
| LOTUS | LTS0229466 |
| wikiData | Q105179434 |