(1R,4aR,5S,8aR)-5-[[(1R,2S,7S,9R,10R)-15-hydroxy-2,6,6,11-tetramethyl-8,14,17-trioxo-16-propan-2-yl-10-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
| Internal ID | 4aa00fc5-4660-4a13-996a-08b1757c7814 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,4aR,5S,8aR)-5-[[(1R,2S,7S,9R,10R)-15-hydroxy-2,6,6,11-tetramethyl-8,14,17-trioxo-16-propan-2-yl-10-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC1=CCC23C(=O)C(=C(C(=O)C2(C1CC4C(=C)CCC5C4(CCCC5(C)C(=O)O)C)C(=O)C6C3(CCCC6(C)C)C)C(C)C)O |
| SMILES (Isomeric) | CC1=CC[C@]23C(=O)C(=C(C(=O)[C@@]2([C@@H]1C[C@H]4C(=C)CC[C@@H]5[C@@]4(CCC[C@@]5(C)C(=O)O)C)C(=O)[C@@H]6[C@@]3(CCCC6(C)C)C)C(C)C)O |
| InChI | InChI=1S/C39H54O6/c1-21(2)27-28(40)31(42)38-19-14-23(4)25(39(38,30(27)41)32(43)29-34(5,6)15-10-18-37(29,38)9)20-24-22(3)12-13-26-35(24,7)16-11-17-36(26,8)33(44)45/h14,21,24-26,29,40H,3,10-13,15-20H2,1-2,4-9H3,(H,44,45)/t24-,25+,26+,29-,35+,36+,37-,38+,39-/m0/s1 |
| InChI Key | FNSGLWUVLMTZLD-QJPJWCLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H54O6 |
| Molecular Weight | 618.80 g/mol |
| Exact Mass | 618.39203944 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of (1R,4aR,5S,8aR)-5-[[(1R,2S,7S,9R,10R)-15-hydroxy-2,6,6,11-tetramethyl-8,14,17-trioxo-16-propan-2-yl-10-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f3ee1570-87a1-11ee-b5f4-8bb6f6553dfc.jpg "2D Structure of (1R,4aR,5S,8aR)-5-[[(1R,2S,7S,9R,10R)-15-hydroxy-2,6,6,11-tetramethyl-8,14,17-trioxo-16-propan-2-yl-10-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.78% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.85% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.36% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.34% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.72% | 96.47% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.71% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.50% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.80% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
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.
| Taiwania cryptomerioides |
| PubChem | 162872923 |
| LOTUS | LTS0014953 |
| wikiData | Q104998479 |