[(3S,5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 1dbc7dff-7070-40b5-9b90-a984d95b42be |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24+,25-,27-,28-,30+,31-,32+/m0/s1 |
| InChI Key | LJPRHQWBGLMFJJ-UCNPICJXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of [(3S,5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1d6a39e0-8572-11ee-b32f-4d241e527ab5.jpg "2D Structure of [(3S,5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.19% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.33% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.32% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.20% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.06% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.01% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.61% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.35% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.61% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
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.
| Maclura cochinchinensis |
| PubChem | 162979286 |
| LOTUS | LTS0070844 |
| wikiData | Q105152710 |