(3aR,6R,7S,7aR)-7-[(3S)-4-carboxy-3-methylbutyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid
| Internal ID | 2b094c86-790a-4249-a631-a635352d180b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (3aR,6R,7S,7aR)-7-[(3S)-4-carboxy-3-methylbutyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=C2C)C(=O)O)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@H](C)CC(=O)O)CC(=C2C)C(=O)O)C |
| InChI | InChI=1S/C20H32O4/c1-12(10-17(21)22)6-8-19(4)13(2)7-9-20(5)14(3)15(18(23)24)11-16(19)20/h12-13,16H,6-11H2,1-5H3,(H,21,22)(H,23,24)/t12-,13+,16+,19-,20-/m0/s1 |
| InChI Key | BXKYVIXFZNEZFP-LKHQYBHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,7S,7aR)-7-[(3S)-4-carboxy-3-methylbutyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/43d2d1a0-8596-11ee-a694-bbddfafe6a0b.jpg "2D Structure of (3aR,6R,7S,7aR)-7-[(3S)-4-carboxy-3-methylbutyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.86% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.94% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.59% | 96.47% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.52% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.30% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.57% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.11% | 89.05% |
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 | 163002852 |
| LOTUS | LTS0083573 |
| wikiData | Q104948053 |