5-(1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)-3-methylpentanoic acid
| Internal ID | 6cc7783c-8ca8-4d85-9ac0-991481edc127 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 5-(1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)-3-methylpentanoic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCCC23CO3)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CCCC23CO3)C |
| InChI | InChI=1S/C20H34O3/c1-14(12-17(21)22)7-10-18(3)15(2)8-11-19(4)16(18)6-5-9-20(19)13-23-20/h14-16H,5-13H2,1-4H3,(H,21,22) |
| InChI Key | PUHARPBFZXPUIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 5-(1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cb798e10-8768-11ee-a179-a98d344fa762.jpg "2D Structure of 5-(1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)-3-methylpentanoic 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 | 95.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.51% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.53% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.12% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.27% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.04% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.66% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.43% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.22% | 97.06% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.96% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.83% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.56% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.12% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.75% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.05% | 98.33% |
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.
| Ageratina ixiocladon |
| PubChem | 14193911 |
| LOTUS | LTS0080659 |
| wikiData | Q105215090 |