methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate
| Internal ID | 1d2556bf-134a-49d1-a5c5-21923e6ac18c |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate |
| SMILES (Canonical) | CCCCCCC(C)C(=O)C=C1C(=C2C=C(OC=C2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | CCCCCC[C@H](C)C(=O)/C=C\1/C(=C2C=C(OC=C2[C@]1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C22H30O5/c1-6-7-8-9-10-14(2)19(23)12-17-20(21(24)26-5)16-11-15(3)27-13-18(16)22(17,4)25/h11-14,25H,6-10H2,1-5H3/b17-12-/t14-,22+/m0/s1 |
| InChI Key | AZRKTTNHSKOLMR-YBWKPQSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/53935680-858c-11ee-98e9-9f4b952fd6e4.jpg "2D Structure of methyl (6Z,7R)-7-hydroxy-3,7-dimethyl-6-[(3S)-3-methyl-2-oxononylidene]cyclopenta[c]pyran-5-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 | 96.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.26% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.66% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.57% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.56% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.21% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.01% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.87% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.27% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.09% | 87.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.09% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.78% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.23% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.81% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.13% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.55% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.45% | 92.88% |
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.
| Aegiceras corniculatum |
| PubChem | 10761952 |
| LOTUS | LTS0031943 |
| wikiData | Q104921894 |