(3S)-2-[(1Z,3S,5E,7E,10S,11R)-10-[(2R,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-[(2S,3R)-3-methyl-6-oxooxan-2-yl]dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one
| Internal ID | 4f4c6b63-44b8-4647-b2bf-c99d85c44cd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (3S)-2-[(1Z,3S,5E,7E,10S,11R)-10-[(2R,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-[(2S,3R)-3-methyl-6-oxooxan-2-yl]dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60O9/c1-23(9-14-32-26(4)11-17-35(41)45-32)21-25(3)22-24(2)10-15-33(28(6)39-27(5)12-18-36(42)48-39)46-38-20-16-34(30(8)44-38)47-37-19-13-31(40)29(7)43-37/h9-11,14,17,22-23,26-34,37-40H,12-13,15-16,18-21H2,1-8H3/b14-9-,24-10+,25-22+/t23-,26+,27-,28-,29+,30+,31-,32?,33+,34-,37-,38+,39+/m1/s1 |
| InChI Key | QWHGIEDBQGPECB-REYVIGJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60O9 |
| Molecular Weight | 672.90 g/mol |
| Exact Mass | 672.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 8.00 |
| There are no found synonyms. |
![2D Structure of (3S)-2-[(1Z,3S,5E,7E,10S,11R)-10-[(2R,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-[(2S,3R)-3-methyl-6-oxooxan-2-yl]dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/b81e8b20-857e-11ee-ad36-a75f39471853.jpg "2D Structure of (3S)-2-[(1Z,3S,5E,7E,10S,11R)-10-[(2R,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5,7-trimethyl-11-[(2S,3R)-3-methyl-6-oxooxan-2-yl]dodeca-1,5,7-trienyl]-3-methyl-2,3-dihydropyran-6-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.39% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.51% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.92% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.53% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.28% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.98% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.57% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.03% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.02% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.15% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.85% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.47% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 139587528 |
| LOTUS | LTS0125139 |
| wikiData | Q77568423 |