(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-one
| Internal ID | ae79b1b1-957a-4495-9338-043a45731005 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CC(CCC=C(C)C)C1C(=O)CC2(C1(CCC3=C2CCC4C3(CCCC4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@@H]1C(=O)C[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CCCC4(C)C)C)C)C |
| InChI | InChI=1S/C30H48O/c1-20(2)11-9-12-21(3)26-24(31)19-30(8)23-13-14-25-27(4,5)16-10-17-28(25,6)22(23)15-18-29(26,30)7/h11,21,25-26H,9-10,12-19H2,1-8H3/t21-,25+,26+,28+,29-,30+/m0/s1 |
| InChI Key | QVROYAVYZJYRKH-PJDDAWSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/6633c9d0-8622-11ee-9a79-01b2b0cf6320.jpg "2D Structure of (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,15,17-decahydrocyclopenta[a]phenanthren-16-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.66% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.27% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.72% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.57% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.96% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.93% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.17% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.28% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.65% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.43% | 92.62% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.24% | 95.69% |
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.
| Azadirachta indica |
| PubChem | 162895380 |
| LOTUS | LTS0241249 |
| wikiData | Q105228864 |