6,7-Dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
| Internal ID | f9e078ae-cb13-4e5a-abb3-89ca66748ac2 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 6,7-dihydroxy-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one |
| SMILES (Canonical) | CC1C2CCC(C(C2OC1=O)O)(C)O |
| SMILES (Isomeric) | CC1C2CCC(C(C2OC1=O)O)(C)O |
| InChI | InChI=1S/C10H16O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h5-8,11,13H,3-4H2,1-2H3 |
| InChI Key | HEPIMNSIVYQQNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O4 |
| Molecular Weight | 200.23 g/mol |
| Exact Mass | 200.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | - | 0.8156 | 81.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6425 | 64.25% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | - | 0.9685 | 96.85% |
| P-glycoprotein substrate | - | 0.8948 | 89.48% |
| CYP3A4 substrate | + | 0.5516 | 55.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.7608 | 76.08% |
| CYP2C9 inhibition | - | 0.9378 | 93.78% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.9622 | 96.22% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | - | 0.9770 | 97.70% |
| CYP inhibitory promiscuity | - | 0.9842 | 98.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5576 | 55.76% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8541 | 85.41% |
| Skin irritation | + | 0.5582 | 55.82% |
| Skin corrosion | - | 0.5962 | 59.62% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7920 | 79.20% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6982 | 69.82% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.4211 | 42.11% |
| Estrogen receptor binding | - | 0.6222 | 62.22% |
| Androgen receptor binding | - | 0.6259 | 62.59% |
| Thyroid receptor binding | - | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | - | 0.6359 | 63.59% |
| Aromatase binding | - | 0.8878 | 88.78% |
| PPAR gamma | - | 0.8212 | 82.12% |
| Honey bee toxicity | - | 0.8940 | 89.40% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7243 | 72.43% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.30% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78139818 |
| LOTUS | LTS0211420 |
| wikiData | Q104167765 |