15-Hydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
| Internal ID | f627bdb6-4e78-454d-91e6-290add888848 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 15-hydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)O)OS(=O)(=O)O |
| InChI | InChI=1S/C31H46O15S/c1-14(2)9-21(33)45-24-23(46-47(40,41)42)22(34)18(13-32)44-26(24)43-17-11-29(4)19-6-5-16-10-30(19,25(35)15(16)3)8-7-20(29)31(12-17,27(36)37)28(38)39/h14,16-20,22-26,32,34-35H,3,5-13H2,1-2,4H3,(H,36,37)(H,38,39)(H,40,41,42) |
| InChI Key | YGOAVAYXZNQEGO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O15S |
| Molecular Weight | 690.80 g/mol |
| Exact Mass | 690.25574193 g/mol |
| Topological Polar Surface Area (TPSA) | 252.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c4132000-852f-11ee-8f8b-1572715b0f68.jpg "2D Structure of 15-Hydroxy-7-[5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.03% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.35% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.27% | 92.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.52% | 98.10% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.96% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.71% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.25% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.04% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.62% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.54% | 96.47% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.48% | 94.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.38% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.11% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.17% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.99% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.49% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.95% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.21% | 94.66% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.59% | 92.32% |
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.
| Xanthium spinosum |
| PubChem | 162903710 |
| LOTUS | LTS0080875 |
| wikiData | Q105348184 |