(3S,3bS,9bS)-3,6-dihydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
| Internal ID | 6a22b438-5948-440c-a41b-a5eb3c2ee3e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (3S,3bS,9bS)-3,6-dihydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one |
| SMILES (Canonical) | CC(C)C1=C(C2=C(C=C1)C3(CCC4=C(C3CC2)C(OC4=O)O)C)O |
| SMILES (Isomeric) | CC(C)C1=C(C2=C(C=C1)[C@]3(CCC4=C([C@H]3CC2)[C@H](OC4=O)O)C)O |
| InChI | InChI=1S/C20H24O4/c1-10(2)11-4-6-14-12(17(11)21)5-7-15-16-13(8-9-20(14,15)3)18(22)24-19(16)23/h4,6,10,15,19,21,23H,5,7-9H2,1-3H3/t15-,19+,20-/m1/s1 |
| InChI Key | ZXERCQNLXVYOJO-UIAACRFSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O4 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (3S,3bS,9bS)-3,6-dihydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/60c94f40-8541-11ee-b439-3dba27ca3164.jpg "2D Structure of (3S,3bS,9bS)-3,6-dihydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-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 | 99.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.92% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.21% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.14% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.24% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.93% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.53% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.90% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.68% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.91% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.02% | 94.75% |
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.
| Tripterygium wilfordii |
| PubChem | 163018416 |
| LOTUS | LTS0126829 |
| wikiData | Q105385473 |