Methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate
| Internal ID | 2c6b7392-bf36-4366-82f7-fa06ddb7ec2b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate |
| SMILES (Canonical) | CC1CCC2C(C(CC3(O2)CCC(C4(O3)CC(C(O4)CC=CCC=CCC(C(=O)OC)OC)OC(=O)CC5CCCC(O5)CC(CC(CC6C(C=CC7(O6)CCC(C(O7)C(C1O)O)OC)C)O)O)C)OC)Cl |
| SMILES (Isomeric) | CC1CCC2C(C(CC3(O2)CCC(C4(O3)CC(C(O4)CC=CCC=CCC(C(=O)OC)OC)OC(=O)CC5CCCC(O5)CC(CC(CC6C(C=CC7(O6)CCC(C(O7)C(C1O)O)OC)C)O)O)C)OC)Cl |
| InChI | InChI=1S/C54H85ClO17/c1-32-20-23-52-25-22-41(62-4)50(71-52)49(60)48(59)33(2)18-19-40-47(55)45(64-6)30-53(68-40)24-21-34(3)54(72-53)31-44(39(70-54)16-11-9-8-10-12-17-42(63-5)51(61)65-7)67-46(58)29-38-15-13-14-37(66-38)27-35(56)26-36(57)28-43(32)69-52/h9-12,20,23,32-45,47-50,56-57,59-60H,8,13-19,21-22,24-31H2,1-7H3 |
| InChI Key | XHFSBLQCTFLUBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H85ClO17 |
| Molecular Weight | 1041.70 g/mol |
| Exact Mass | 1040.5475289 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of Methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/45e15060-85eb-11ee-9391-65b8ba79d9aa.jpg "2D Structure of Methyl 9-(33-chloro-14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.11,4.18,12.118,22.122,26.132,36]pentatetracont-20-en-3-yl)-2-methoxynona-4,7-dienoate")
| 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 | 98.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.71% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.27% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.67% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.37% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.99% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.24% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.54% | 96.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.52% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.72% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.92% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.50% | 98.75% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.23% | 97.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.23% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.85% | 92.88% |
| CHEMBL204 | P00734 | Thrombin | 81.81% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.56% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.42% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.33% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.08% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74218338 |
| LOTUS | LTS0076078 |
| wikiData | Q105328086 |