(2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid
| Internal ID | 8ad503c2-da85-4dfa-b2c4-852e7a223e61 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O4/c1-17-7-8-21-19(3)25(31)23(30)15-22(21)20(17)10-12-29(6)18(2)9-11-27(4)13-14-28(5,26(32)33)16-24(27)29/h7-8,15,24,30-31H,2,9-14,16H2,1,3-6H3,(H,32,33)/t24-,27+,28-,29-/m1/s1 |
| InChI Key | ZMBNMIOJXQJKNU-AKJWSFQKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9900a8c0-8500-11ee-b4c2-1bbef3ff84e1.jpg "2D Structure of (2R,4aS,8S,8aR)-8-[2-(6,7-dihydroxy-2,5-dimethylnaphthalen-1-yl)ethyl]-2,4a,8-trimethyl-7-methylidene-1,3,4,5,6,8a-hexahydronaphthalene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.97% | 91.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.48% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.60% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.54% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.51% | 90.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.25% | 97.93% |
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.
| Celastrus orbiculatus |
| PubChem | 56958611 |
| LOTUS | LTS0074562 |
| wikiData | Q105379328 |