(3R,3aR,6aR,7S,8R,10S,10aR)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3,3a,4,5,6,6a,7,8,9,10-decahydro-1H-benzo[d][2]benzofuran-3,10-diol
| Internal ID | 7e38e83a-dc91-4840-b270-842049b708f7 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3R,3aR,6aR,7S,8R,10S,10aR)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3,3a,4,5,6,6a,7,8,9,10-decahydro-1H-benzo[d][2]benzofuran-3,10-diol |
| SMILES (Canonical) | CC1CC(C23COC(C2CCCC3C1CC(C4=COC=C4)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@H]2CCC[C@@H]3[C@H]1C[C@@H](C4=COC=C4)O)O)O |
| InChI | InChI=1S/C19H28O5/c1-11-7-17(21)19-10-24-18(22)15(19)4-2-3-14(19)13(11)8-16(20)12-5-6-23-9-12/h5-6,9,11,13-18,20-22H,2-4,7-8,10H2,1H3/t11-,13+,14-,15+,16+,17+,18-,19-/m1/s1 |
| InChI Key | SJBNYKVDRJRAAN-RPGMTKJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O5 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,6aR,7S,8R,10S,10aR)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3,3a,4,5,6,6a,7,8,9,10-decahydro-1H-benzo[d][2]benzofuran-3,10-diol](https://plantaedb.com/storage/docs/compounds/2023/11/d6daf1b0-8702-11ee-b6d1-8be4bd2ebc13.jpg "2D Structure of (3R,3aR,6aR,7S,8R,10S,10aR)-7-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-8-methyl-3,3a,4,5,6,6a,7,8,9,10-decahydro-1H-benzo[d][2]benzofuran-3,10-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.87% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.41% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.10% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.22% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.12% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.35% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.90% | 89.62% |
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.
| Teucrium massiliense |
| PubChem | 100916629 |
| LOTUS | LTS0201550 |
| wikiData | Q105254180 |