(4R,4aR,5S)-4-hydroxy-3,4,5-trimethyl-4a,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
| Internal ID | 1403dc6c-bc1d-417a-b66d-9f12fe5fe5b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (4R,4aR,5S)-4-hydroxy-3,4,5-trimethyl-4a,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one |
| SMILES (Canonical) | CC1CCC(=O)C2=CC3=C(C(=CO3)C)C(C12)(C)O |
| SMILES (Isomeric) | C[C@H]1CCC(=O)C2=CC3=C(C(=CO3)C)[C@]([C@H]12)(C)O |
| InChI | InChI=1S/C15H18O3/c1-8-4-5-11(16)10-6-12-14(9(2)7-18-12)15(3,17)13(8)10/h6-8,13,17H,4-5H2,1-3H3/t8-,13+,15+/m0/s1 |
| InChI Key | JQQMJMQBRBEIJP-RPAKXZQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (4R,4aR,5S)-4-hydroxy-3,4,5-trimethyl-4a,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r4ar5s-4-hydroxy-345-trimethyl-4a567-tetrahydrobenzof1benzofuran-8-one.jpg "2D Structure of (4R,4aR,5S)-4-hydroxy-3,4,5-trimethyl-4a,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one")
| 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 | 94.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.39% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.84% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.02% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.62% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.21% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.41% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.65% | 93.04% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.16% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.38% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.37% | 97.14% |
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.
| Dendrophorbium balsapampae |
| PubChem | 162918835 |
| LOTUS | LTS0197555 |
| wikiData | Q105133613 |