8-[7-Hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid
| Internal ID | 2c1a934a-ab3a-45c6-a526-b4f09a532df1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 8-[7-hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid |
| SMILES (Canonical) | CC1CCC(OC12C(CC(O2)C3C(CC(C(O3)(CO)O)C)C)C)C4(C(CC5(O4)CC(C(C(O5)C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)C)O)OC6CCC(C(O6)C)OC)C |
| SMILES (Isomeric) | CC1CCC(OC12C(CC(O2)C3C(CC(C(O3)(CO)O)C)C)C)C4(C(CC5(O4)CC(C(C(O5)C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)C)O)OC6CCC(C(O6)C)OC)C |
| InChI | InChI=1S/C47H78O14/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-32(9)34(49)21-45(59-41)22-38(56-39-16-14-35(54-12)33(10)55-39)44(11,61-45)37-15-13-29(6)47(58-37)31(8)20-36(57-47)42-27(4)19-30(7)46(53,23-48)60-42/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52) |
| InChI Key | IXZQKHXEQYZXTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78O14 |
| Molecular Weight | 867.10 g/mol |
| Exact Mass | 866.53915716 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of 8-[7-Hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eaf681e0-84e8-11ee-9460-01028950b443.jpg "2D Structure of 8-[7-Hydroxy-2-[2-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-4,6-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4,6-trimethyl-5-oxonon-6-enoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.21% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.74% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.75% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.52% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.35% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.80% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.28% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.63% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.35% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.48% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.37% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.41% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.66% | 97.28% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.83% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.31% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.26% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.48% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.37% | 93.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.19% | 96.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.16% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.59% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.22% | 96.61% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.12% | 97.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.65% | 98.10% |
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 | 73157460 |
| LOTUS | LTS0231737 |
| wikiData | Q104169247 |