3,3a-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
| Internal ID | 89a4c4fd-fc6f-46f3-b9b7-a0db251d77d5 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 3,3a-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC3(C2(C(=O)OC3O)C)O |
| SMILES (Isomeric) | CC1CCC2C(C1)C=CC3(C2(C(=O)OC3O)C)O |
| InChI | InChI=1S/C14H20O4/c1-8-3-4-10-9(7-8)5-6-14(17)12(16)18-11(15)13(10,14)2/h5-6,8-10,12,16-17H,3-4,7H2,1-2H3 |
| InChI Key | JMPWVLVFLFBYFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3,3a-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/33a-dihydroxy-79b-dimethyl-5a67899a-hexahydro-3h-benzog2benzofuran-1-one.jpg "2D Structure of 3,3a-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.79% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.18% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.08% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.30% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.14% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.56% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.48% | 85.11% |
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 | 162869402 |
| LOTUS | LTS0094883 |
| wikiData | Q104169685 |