3-[(1R,2R,6R)-2-[2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
| Internal ID | acbb7c2a-c20a-4e4c-b41a-4f5c75bd55fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 3-[(1R,2R,6R)-2-[2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O5/c1-20(2)23-12-10-21(3)24(30(23,7)18-16-27(32)33)13-14-25-22(4)11-15-26(29(5,6)35)31(25,8)19-17-28(34)36-9/h10,23-26,35H,1,4,11-19H2,2-3,5-9H3,(H,32,33)/t23-,24-,25-,26-,30-,31+/m1/s1 |
| InChI Key | WWMHSLBXALTJEY-VDBUOOPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2R,6R)-2-[2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37d17060-867b-11ee-9f10-7b70bfaf7da2.jpg "2D Structure of 3-[(1R,2R,6R)-2-[2-[(1R,2S,3S)-3-(2-hydroxypropan-2-yl)-2-(3-methoxy-3-oxopropyl)-2-methyl-6-methylidenecyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.75% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.18% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.38% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.98% | 97.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.56% | 94.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.51% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.17% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.00% | 95.89% |
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 | 162869220 |
| LOTUS | LTS0221316 |
| wikiData | Q105314142 |