(1R,3aR,4S,6S)-6-[(2R)-3,3-dimethyloxiran-2-yl]-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole
| Internal ID | 2b964956-5bd9-4362-916c-13b949c7e1f5 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (1R,3aR,4S,6S)-6-[(2R)-3,3-dimethyloxiran-2-yl]-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-10-6-7-13-11(2)8-14(20-21(4,5)24-20)16-12(3)18-19(23-9-22-18)15(10)17(13)16/h10-11,13-14,20H,6-9H2,1-5H3/t10-,11+,13-,14+,20-/m1/s1 |
| InChI Key | GJWZMUIVNKZCME-ZVMFWVNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 31.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,4S,6S)-6-[(2R)-3,3-dimethyloxiran-2-yl]-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole](https://plantaedb.com/storage/docs/compounds/2023/11/4e1774c0-85b9-11ee-9bb9-594d03b2d374.jpg "2D Structure of (1R,3aR,4S,6S)-6-[(2R)-3,3-dimethyloxiran-2-yl]-1,4,7-trimethyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[1,2-d][1,3]dioxole")
| 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 | 93.27% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.69% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.67% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.61% | 86.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.00% | 96.61% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.19% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.21% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.05% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.56% | 96.47% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.95% | 96.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.15% | 83.57% |
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.
| Ptychanthus striatus |
| PubChem | 162981647 |
| LOTUS | LTS0180409 |
| wikiData | Q105019070 |