3-chloro-2-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3R,7R,10S,12R,15R)-3-[(4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic acid
| Internal ID | 5e4281b4-0a1b-48ce-9fbf-787516129c00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 3-chloro-2-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3R,7R,10S,12R,15R)-3-[(4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H63ClO14/c1-12-54-40(52)37-28(45)18-30(55-37)41(10)38(53-11)26(9)43(57-41)29(46)13-14-42(58-43)23(6)16-22(5)36(56-42)25(8)35(49)24(7)33(47)20(3)15-19(2)31-27(44)17-21(4)34(48)32(31)39(50)51/h13-14,17,19-20,22-26,28-30,33,36-38,45-48H,12,15-16,18H2,1-11H3,(H,50,51)/t19-,20+,22-,23+,24-,25-,26+,28+,29+,30?,33-,36?,37?,38+,41+,42-,43?/m0/s1 |
| InChI Key | NZHCPUBOSWFGNA-ORLVZPRASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H63ClO14 |
| Molecular Weight | 839.40 g/mol |
| Exact Mass | 838.3906344 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of 3-chloro-2-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3R,7R,10S,12R,15R)-3-[(4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2b77ef40-8766-11ee-8373-db922db56e36.jpg "2D Structure of 3-chloro-2-[(2S,4R,5S,6S,8R)-8-[(1R,2R,3R,7R,10S,12R,15R)-3-[(4R)-5-ethoxycarbonyl-4-hydroxyoxolan-2-yl]-15-hydroxy-2-methoxy-1,3,10,12-tetramethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6-hydroxy-5-methylbenzoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 96.91% | 95.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.13% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.93% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.74% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.31% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.75% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 89.88% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.04% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.82% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.99% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.95% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.21% | 89.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.81% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.77% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.59% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.38% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.24% | 94.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.26% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.91% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.76% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.21% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.90% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.84% | 93.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.75% | 86.92% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.43% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.48% | 92.29% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.47% | 90.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.31% | 99.15% |
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 | 162905874 |
| LOTUS | LTS0219909 |
| wikiData | Q105187988 |