(1aR,3S,8bS)-3-(2-hydroxypropan-2-yl)-6,8b-dimethyl-2,3-dihydro-1aH-oxireno[2,3-d][1]benzoxepin-7-ol
| Internal ID | 92bd9b50-f0e4-4260-a8e6-0f3cd0ec52eb |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (1aR,3S,8bS)-3-(2-hydroxypropan-2-yl)-6,8b-dimethyl-2,3-dihydro-1aH-oxireno[2,3-d][1]benzoxepin-7-ol |
| SMILES (Canonical) | CC1=CC2=C(C=C1O)C3(C(O3)CC(O2)C(C)(C)O)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1O)[C@]3([C@H](O3)C[C@H](O2)C(C)(C)O)C |
| InChI | InChI=1S/C15H20O4/c1-8-5-11-9(6-10(8)16)15(4)13(19-15)7-12(18-11)14(2,3)17/h5-6,12-13,16-17H,7H2,1-4H3/t12-,13+,15-/m0/s1 |
| InChI Key | XSWNCPXFXWWQLC-GUTXKFCHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (1aR,3S,8bS)-3-(2-hydroxypropan-2-yl)-6,8b-dimethyl-2,3-dihydro-1aH-oxireno[2,3-d][1]benzoxepin-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1ar3s8bs-3-2-hydroxypropan-2-yl-68b-dimethyl-23-dihydro-1ah-oxireno23-d1benzoxepin-7-ol.jpg "2D Structure of (1aR,3S,8bS)-3-(2-hydroxypropan-2-yl)-6,8b-dimethyl-2,3-dihydro-1aH-oxireno[2,3-d][1]benzoxepin-7-ol")
| 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 | 98.00% | 91.11% |
| CHEMBL5145 | P15056 | Serine/threonine-protein kinase B-raf | 93.53% | 97.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.87% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.49% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.14% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.38% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.46% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.83% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.49% | 85.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.05% | 95.38% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.83% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.69% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.26% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.08% | 99.23% |
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.
| Helianthus annuus |
| PubChem | 15549502 |
| LOTUS | LTS0240300 |
| wikiData | Q105341321 |