5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one
| Internal ID | 28c4f47f-8bd6-4bd2-b4ef-5a4db629ba24 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one |
| SMILES (Canonical) | CC1(CCCC2(C1C(CC3=C2COC3=O)O)C)CO |
| SMILES (Isomeric) | CC1(CCCC2(C1C(CC3=C2COC3=O)O)C)CO |
| InChI | InChI=1S/C15H22O4/c1-14(8-16)4-3-5-15(2)10-7-19-13(18)9(10)6-11(17)12(14)15/h11-12,16-17H,3-8H2,1-2H3 |
| InChI Key | BOJLRPXCHKKNCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-6-hydroxymethyl-69a-dimethyl-455a789-hexahydro-1h-benzoe2benzofuran-3-one.jpg "2D Structure of 5-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.7641 | 76.41% |
| Blood Brain Barrier | - | 0.5395 | 53.95% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.8212 | 82.12% |
| OCT2 inhibitior | + | 0.5978 | 59.78% |
| BSEP inhibitior | - | 0.7162 | 71.62% |
| P-glycoprotein inhibitior | - | 0.8922 | 89.22% |
| P-glycoprotein substrate | - | 0.7768 | 77.68% |
| CYP3A4 substrate | + | 0.5619 | 56.19% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6720 | 67.20% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9033 | 90.33% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.8917 | 89.17% |
| CYP2C8 inhibition | - | 0.9276 | 92.76% |
| CYP inhibitory promiscuity | - | 0.8704 | 87.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5274 | 52.74% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8174 | 81.74% |
| Skin irritation | - | 0.5921 | 59.21% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6542 | 65.42% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5703 | 57.03% |
| skin sensitisation | - | 0.8767 | 87.67% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5439 | 54.39% |
| Acute Oral Toxicity (c) | III | 0.6401 | 64.01% |
| Estrogen receptor binding | - | 0.5165 | 51.65% |
| Androgen receptor binding | + | 0.5199 | 51.99% |
| Thyroid receptor binding | + | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | - | 0.5113 | 51.13% |
| Aromatase binding | + | 0.5561 | 55.61% |
| PPAR gamma | + | 0.6038 | 60.38% |
| Honey bee toxicity | - | 0.8413 | 84.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.49% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.61% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.55% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.19% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.67% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.32% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.29% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.00% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.60% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.19% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.05% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74177063 |
| LOTUS | LTS0172952 |
| wikiData | Q75062321 |