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-carboxylic acid
| Internal ID | 26267eae-f68c-4a11-991f-bbc777634c45 |
| 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-carboxylic acid |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)O)OS(=O)(=O)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CCC45CC(CCC4C3(C2)C)C(=C)C5O)C(=O)O)CO)O)OS(=O)(=O)O |
| InChI | InChI=1S/C30H46O13S/c1-14(2)9-22(32)42-25-24(43-44(37,38)39)23(33)20(13-31)41-28(25)40-17-10-18(27(35)36)19-7-8-30-11-16(15(3)26(30)34)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33-34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38,39) |
| InChI Key | KVVMPQXPWXLMIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O13S |
| Molecular Weight | 646.70 g/mol |
| Exact Mass | 646.26591269 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 2.10 |
| 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-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b20b3650-85bd-11ee-bac4-911913dd00c8.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-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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.31% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.25% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.30% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.49% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.85% | 98.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.85% | 95.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 88.63% | 94.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.66% | 96.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.26% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.36% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.29% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.57% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.48% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.97% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.92% | 97.14% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.81% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.91% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.66% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.79% | 91.49% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.42% | 96.21% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.06% | 100.00% |
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.
| Xanthium spinosum |
| PubChem | 163045912 |
| LOTUS | LTS0092512 |
| wikiData | Q105146749 |