methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate
| Internal ID | 41d292d8-36db-4b11-80ac-4e2e22ae00dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate |
| SMILES (Canonical) | CC(=O)OCC(=CCC(C(C)(C)O)O)C1CCC2(C(O2)CCC(=C)C1C(=O)OC)C |
| SMILES (Isomeric) | CC(=O)OC/C(=C/C[C@@H](C(C)(C)O)O)/[C@H]1CC[C@]2([C@H](O2)CCC(=C)[C@@H]1C(=O)OC)C |
| InChI | InChI=1S/C23H36O7/c1-14-7-10-19-23(5,30-19)12-11-17(20(14)21(26)28-6)16(13-29-15(2)24)8-9-18(25)22(3,4)27/h8,17-20,25,27H,1,7,9-13H2,2-6H3/b16-8-/t17-,18+,19-,20+,23+/m1/s1 |
| InChI Key | URLHJBAPTRSOSU-PETVPSJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O7 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/5868a390-85f4-11ee-9f46-45c64f5f43e5.jpg "2D Structure of methyl (1S,4S,5R,9R)-4-[(E,5S)-1-acetyloxy-5,6-dihydroxy-6-methylhept-2-en-2-yl]-1-methyl-6-methylidene-10-oxabicyclo[7.1.0]decane-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.49% | 91.19% |
| CHEMBL240 | Q12809 | HERG | 90.15% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 85.70% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.13% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.03% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.99% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.94% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.23% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.11% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.13% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.91% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.56% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.88% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.86% | 89.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.10% | 98.75% |
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 | 163193644 |
| LOTUS | LTS0081222 |
| wikiData | Q105277833 |