(2E,4S,5S,6E,8E)-10-[(2R,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
| Internal ID | 22f37315-b875-47a2-b3a8-b506305f7e04 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2E,4S,5S,6E,8E)-10-[(2R,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| SMILES (Canonical) | CCCCC1(CCC2(O1)CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)C(C=CC(=CC(=O)O)C)OC(=O)CCC(=O)O |
| SMILES (Isomeric) | CCCC[C@@]1(CCC2(O1)CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)[C@H](/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O |
| InChI | InChI=1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36?/m0/s1 |
| InChI Key | XVFQIVPMOPJEIO-CPHBZNGZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H52O11 |
| Molecular Weight | 660.80 g/mol |
| Exact Mass | 660.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (2E,4S,5S,6E,8E)-10-[(2R,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8a63cac0-84bd-11ee-8b73-b12b825bf025.jpg "2D Structure of (2E,4S,5S,6E,8E)-10-[(2R,8S,9R)-2-butyl-2-[(1S,2E,4E)-5-carboxy-1-(3-carboxypropanoyloxy)-4-methylpenta-2,4-dienyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.30% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.46% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.67% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.86% | 99.17% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.76% | 91.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.31% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.28% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.03% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.74% | 97.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.68% | 92.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.21% | 97.06% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.18% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.15% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.87% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.88% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.78% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.41% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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 | 139586216 |
| LOTUS | LTS0240952 |
| wikiData | Q77501467 |