2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid
| Internal ID | cc119e72-d98e-466c-8870-cb47d808c371 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid |
| SMILES (Canonical) | CCCCOC(=O)C(C(CC(=O)O)C(=O)O)OCC1C(=C)CCC2C1(CCCC2(C)CO)C |
| SMILES (Isomeric) | CCCCOC(=O)C(C(CC(=O)O)C(=O)O)OCC1C(=C)CCC2C1(CCCC2(C)CO)C |
| InChI | InChI=1S/C25H40O8/c1-5-6-12-32-23(31)21(17(22(29)30)13-20(27)28)33-14-18-16(2)8-9-19-24(3,15-26)10-7-11-25(18,19)4/h17-19,21,26H,2,5-15H2,1,3-4H3,(H,27,28)(H,29,30) |
| InChI Key | VNLMUYUQEVFVJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O8 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b70fd020-8603-11ee-a04f-77e5b4b26f0d.jpg "2D Structure of 2-[2-butoxy-1-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-oxoethyl]butanedioic 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.09% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.98% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.66% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.85% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.84% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.46% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.38% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.35% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.96% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.74% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.18% | 97.29% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.80% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.26% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.14% | 98.03% |
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 | 163070037 |
| LOTUS | LTS0134999 |
| wikiData | Q104199623 |