3-[(1R,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid
| Internal ID | 657eaddf-d0ba-45d7-96e2-5fb8f0550b4b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 3-[(1R,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid |
| SMILES (Canonical) | CC(C)C1=CC2=CCC(C(C2CC1)(C)CCC(=O)O)C(=C)C |
| SMILES (Isomeric) | CC(C)C1=CC2=CC[C@H]([C@@]([C@H]2CC1)(C)CCC(=O)O)C(=C)C |
| InChI | InChI=1S/C20H30O2/c1-13(2)15-6-9-18-16(12-15)7-8-17(14(3)4)20(18,5)11-10-19(21)22/h7,12-13,17-18H,3,6,8-11H2,1-2,4-5H3,(H,21,22)/t17-,18-,20+/m0/s1 |
| InChI Key | YJZGFOZCXWCRQH-CMKODMSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/bc9ed1b0-87ce-11ee-a6c5-6fe4fb9b71e3.jpg "2D Structure of 3-[(1R,2S,8aR)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,7,8,8a-tetrahydro-2H-naphthalen-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 | 99.88% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.08% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.77% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.17% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.78% | 97.09% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.90% | 92.26% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.25% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.08% | 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.
To see more specific details click the taxa you are interested in.
| Callicarpa pilosissima |
| PubChem | 162844017 |
| LOTUS | LTS0138473 |
| wikiData | Q105349563 |