(2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
| Internal ID | b3175ffd-e493-490f-b65d-f7545a64ac29 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids |
| IUPAC Name | (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid |
| SMILES (Canonical) | CC1CC(C(OC1C2CC(C(O2)C3(CCC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)O)C)C)C)(C)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C)C)(C)O)C |
| InChI | InChI=1S/C35H60O10/c1-18-15-20(3)34(9,39)43-27(18)25-16-19(2)30(41-25)33(8)12-11-26(42-33)32(7)13-14-35(45-32)17-24(36)21(4)29(44-35)22(5)28(40-10)23(6)31(37)38/h18-30,36,39H,11-17H2,1-10H3,(H,37,38)/t18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32-,33-,34-,35+/m0/s1 |
| InChI Key | OGZYZDKLKKGFPQ-LPWHIYNASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H60O10 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bf3ca220-8582-11ee-aafc-075a3671c16f.jpg "2D Structure of (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-7-hydroxy-2-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic 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 | 99.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.29% | 97.14% |
| CHEMBL204 | P00734 | Thrombin | 93.24% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.19% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.10% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.16% | 85.31% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.99% | 85.30% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.95% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.07% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.27% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.34% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.61% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.51% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.36% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.91% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.81% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.74% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.42% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.09% | 89.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.92% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.82% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.08% | 93.56% |
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 | 102574752 |
| LOTUS | LTS0125361 |
| wikiData | Q105191963 |