(1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol
| Internal ID | 04bbfa00-f6a9-4b8a-b6bb-4d7505d234cc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31ClO4/c1-11(2)13(22)7-8-19(3)14-6-5-12-10-25-18(24)17(12)20(14,4)16(23)9-15(19)21/h5,13-18,22-24H,1,6-10H2,2-4H3/t13-,14+,15+,16+,17-,18-,19+,20-/m1/s1 |
| InChI Key | OEHHQEMJHDYXHN-PHBLJLLGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31ClO4 |
| Molecular Weight | 370.90 g/mol |
| Exact Mass | 370.1910872 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6847c4f0-8630-11ee-9fc4-7164ef50fa65.jpg "2D Structure of (1R,5aR,6S,7S,9S,9aS,9bS)-7-chloro-6-[(3R)-3-hydroxy-4-methylpent-4-enyl]-6,9a-dimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,9-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.60% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.59% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.80% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.29% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.15% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.52% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 163043911 |
| LOTUS | LTS0082035 |
| wikiData | Q105190279 |