(3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one
| Internal ID | a34df81f-0d1a-4a4e-9728-4b094226fe16 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (3aS,6S,7aR)-3a,6-dihydroxy-4,4,7a-trimethyl-3,5,6,7-tetrahydro-1-benzofuran-2-one |
| SMILES (Canonical) | CC1(CC(CC2(C1(CC(=O)O2)O)C)O)C |
| SMILES (Isomeric) | C[C@@]12C[C@H](CC([C@]1(CC(=O)O2)O)(C)C)O |
| InChI | InChI=1S/C11H18O4/c1-9(2)4-7(12)5-10(3)11(9,14)6-8(13)15-10/h7,12,14H,4-6H2,1-3H3/t7-,10+,11-/m0/s1 |
| InChI Key | XSZPDSCYNQJNEM-XROYCOCOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O4 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7278 | 72.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6749 | 67.49% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9018 | 90.18% |
| P-glycoprotein inhibitior | - | 0.9611 | 96.11% |
| P-glycoprotein substrate | - | 0.9067 | 90.67% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.8375 | 83.75% |
| CYP2C9 inhibition | - | 0.9254 | 92.54% |
| CYP2C19 inhibition | - | 0.9020 | 90.20% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.7861 | 78.61% |
| CYP2C8 inhibition | - | 0.9825 | 98.25% |
| CYP inhibitory promiscuity | - | 0.9839 | 98.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.6764 | 67.64% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7977 | 79.77% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.7604 | 76.04% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6736 | 67.36% |
| Acute Oral Toxicity (c) | III | 0.3458 | 34.58% |
| Estrogen receptor binding | - | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.5805 | 58.05% |
| Thyroid receptor binding | - | 0.8222 | 82.22% |
| Glucocorticoid receptor binding | - | 0.8040 | 80.40% |
| Aromatase binding | - | 0.6379 | 63.79% |
| PPAR gamma | - | 0.7617 | 76.17% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9553 | 95.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.46% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.49% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.68% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.30% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.87% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11063789 |
| LOTUS | LTS0078104 |
| wikiData | Q105341397 |