[(3R,5R,6S)-6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
| Internal ID | 6b5550d6-4f1f-436b-9c84-6596c226f46d |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42) |
| InChI Key | FJAQNRBDVKIIKK-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C35H37ClN2O11 |
| Molecular Weight | 697.10 g/mol |
| Exact Mass | 696.2085877 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 5.30 |
| MLS000756558 |
| RP 18631 |
| 18 631 R.P. |
| BDBM283 |
| CHEMBL1172192 |
| SCHEMBL14234743 |
| cid_54677920 |
| HMS2271D06 |
| PBA86896 |
| ZINC04102306 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of [(3R,5R,6S)-6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e34db1a0-854a-11ee-b2ba-9960219797f4.jpg "2D Structure of [(3R,5R,6S)-6-[8-chloro-2-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-4-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate")
| 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 | 99.81% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 99.27% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.14% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.10% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.46% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 95.52% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.95% | 94.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 93.65% | 85.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.36% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.22% | 83.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.65% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.76% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.20% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.28% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.95% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.53% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.12% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.42% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.59% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 85.15% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.13% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.73% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.40% | 93.99% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 82.28% | 97.50% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.84% | 85.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.79% | 92.88% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.29% | 83.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.83% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.12% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.10% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.08% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.03% | 99.23% |
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 | 54677920 |
| LOTUS | LTS0133377 |
| wikiData | Q103819049 |