(2S,6R)-6-[(3R,4S,5R,10S,12S,13R,14S,17R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
| Internal ID | a7f749ae-06ae-42ff-b357-6f9049653160 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,6R)-6-[(3R,4S,5R,10S,12S,13R,14S,17R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H58O9/c1-21(23(3)32(43)44)9-10-22(2)24-13-16-36(7)25-11-12-27-34(5,26(25)17-28(39)37(24,36)8)15-14-29(35(27,6)20-38)46-31(42)19-33(4,45)18-30(40)41/h22-24,27-29,38-39,45H,1,9-20H2,2-8H3,(H,40,41)(H,43,44)/t22-,23+,24-,27-,28+,29-,33-,34-,35-,36+,37+/m1/s1 |
| InChI Key | RGQTXIRZQWQEOP-LHCADLFASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H58O9 |
| Molecular Weight | 646.80 g/mol |
| Exact Mass | 646.40808342 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of (2S,6R)-6-[(3R,4S,5R,10S,12S,13R,14S,17R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/09550680-8277-11ee-a630-39ba8426dd33.jpg "2D Structure of (2S,6R)-6-[(3R,4S,5R,10S,12S,13R,14S,17R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-12-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid")
| 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 | 98.73% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.36% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.47% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.07% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.87% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.73% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.79% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.98% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.79% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 86.52% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.50% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.96% | 96.47% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.68% | 94.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.65% | 96.90% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.28% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.98% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.61% | 100.00% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.78% | 95.42% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.48% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.26% | 82.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.09% | 97.79% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.13% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.77% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.54% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.05% | 94.97% |
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.
| There are no matching plants. |
| PubChem | 163022719 |
| LOTUS | LTS0223143 |
| wikiData | Q105236006 |