(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
| Internal ID | 49887cdd-f704-403e-8900-366e8074622f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate |
| SMILES (Canonical) | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)OC4C(C5CCC4(C5)C)(C)C)O |
| SMILES (Isomeric) | CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)OC4C(C5CCC4(C5)C)(C)C)O |
| InChI | InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3 |
| InChI Key | MQJYRDGWGIZCIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O4 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 9.20 |
| There are no found synonyms. |
![2D Structure of (1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ebd98440-871b-11ee-bbb7-83215cbd9de4.jpg "2D Structure of (1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate")
| 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 | 99.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.72% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.56% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.43% | 97.79% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.21% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.04% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.97% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.89% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.16% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.00% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.60% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.07% | 99.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.82% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.78% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.75% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.47% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.86% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.51% | 100.00% |
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.
| Cannabis sativa |
| PubChem | 74336892 |
| LOTUS | LTS0084300 |
| wikiData | Q105170065 |