(5R,9R,10R,13S,14S,17S)-17-[(2S)-3-hydroxy-6-methyl-4-oxohept-5-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 | 56212091-2d8a-4222-a8cf-966eaf4999ce |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,9R,10R,13S,14S,17S)-17-[(2S)-3-hydroxy-6-methyl-4-oxohept-5-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(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C(C(=O)C=C(C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(C(=O)C=C(C)C)O |
| InChI | InChI=1S/C30H46O3/c1-18(2)17-23(31)26(33)19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h9,17,19-21,24,26,33H,10-16H2,1-8H3/t19-,20-,21-,24-,26?,28+,29-,30+/m0/s1 |
| InChI Key | MCDMXWYRSDKLQF-CQGADXMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(2S)-3-hydroxy-6-methyl-4-oxohept-5-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/2023/11/70358bd0-814d-11ee-a6d8-f1b4e022d7a5.jpg "2D Structure of (5R,9R,10R,13S,14S,17S)-17-[(2S)-3-hydroxy-6-methyl-4-oxohept-5-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 | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.41% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.44% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.81% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.50% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.59% | 91.07% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.43% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.40% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.28% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.17% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 95.89% |
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.
| Cedrela odorata |
| PubChem | 162929158 |
| LOTUS | LTS0019998 |
| wikiData | Q105161105 |