2-[(3Z,3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
| Internal ID | f570154d-07e8-4804-96f1-d02f20c78a26 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 2-[(3Z,3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid |
| SMILES (Canonical) | CC=C1C(=O)CC2C1(CCC3C2CCC(C3(C)CC(=O)O)CC(=O)O)C |
| SMILES (Isomeric) | C/C=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]3(C)CC(=O)O)CC(=O)O)C |
| InChI | InChI=1S/C21H30O5/c1-4-14-17(22)10-16-13-6-5-12(9-18(23)24)21(3,11-19(25)26)15(13)7-8-20(14,16)2/h4,12-13,15-16H,5-11H2,1-3H3,(H,23,24)(H,25,26)/b14-4+/t12-,13+,15-,16-,20+,21-/m0/s1 |
| InChI Key | OYIPETGGBDETFA-JAQDNKOBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 2-[(3Z,3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2c273ba0-86c8-11ee-b53c-6596b169606e.jpg "2D Structure of 2-[(3Z,3aS,5aS,6S,7S,9aR,9bS)-6-(carboxymethyl)-3-ethylidene-3a,6-dimethyl-2-oxo-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic 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 | 94.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.44% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.06% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.20% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.47% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.15% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.70% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.19% | 94.45% |
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.
| Melia azedarach |
| PubChem | 46211340 |
| LOTUS | LTS0225141 |
| wikiData | Q105203338 |