methyl (2S)-2-[(3R,5S,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate
| Internal ID | 13daf50c-7f9d-4353-877e-39e59d29425d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2S)-2-[(3R,5S,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C)C(=O)OC)C |
| InChI | InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21-,22-,25+,26+,29+,30-,31+/m0/s1 |
| InChI Key | DZGFGFULCQNZTI-OAPNPYNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(3R,5S,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/dcff42a0-850b-11ee-b3d4-1f0d306d834a.jpg "2D Structure of methyl (2S)-2-[(3R,5S,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.53% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.70% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.83% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.75% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.16% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.79% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.49% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.05% | 95.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.93% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.02% | 95.93% |
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.
| Ozoroa insignis |
| PubChem | 162880710 |
| LOTUS | LTS0111554 |
| wikiData | Q104991783 |