1-[(6S,7S)-6,7-dihydroxy-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one
| Internal ID | 3399b948-ac84-4fe2-9d77-da8f69b9bded |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 1-[(6S,7S)-6,7-dihydroxy-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC1=C(OC2=C1CCC(C2O)(C)O)C(=O)CC(C)C |
| SMILES (Isomeric) | CC1=C(OC2=C1CC[C@]([C@@H]2O)(C)O)C(=O)CC(C)C |
| InChI | InChI=1S/C15H22O4/c1-8(2)7-11(16)12-9(3)10-5-6-15(4,18)14(17)13(10)19-12/h8,14,17-18H,5-7H2,1-4H3/t14-,15+/m1/s1 |
| InChI Key | GYHLSYICWPZCBR-CABCVRRESA-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) | 70.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(6S,7S)-6,7-dihydroxy-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-6s7s-67-dihydroxy-36-dimethyl-57-dihydro-4h-1-benzofuran-2-yl-3-methylbutan-1-one.jpg "2D Structure of 1-[(6S,7S)-6,7-dihydroxy-3,6-dimethyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | + | 0.7171 | 71.71% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6909 | 69.09% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6403 | 64.03% |
| P-glycoprotein inhibitior | - | 0.8791 | 87.91% |
| P-glycoprotein substrate | - | 0.7408 | 74.08% |
| CYP3A4 substrate | + | 0.5560 | 55.60% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8162 | 81.62% |
| CYP3A4 inhibition | - | 0.7113 | 71.13% |
| CYP2C9 inhibition | - | 0.7954 | 79.54% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | + | 0.5668 | 56.68% |
| CYP2C8 inhibition | - | 0.9038 | 90.38% |
| CYP inhibitory promiscuity | - | 0.8961 | 89.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | + | 0.7599 | 75.99% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.8330 | 83.30% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6700 | 67.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6003 | 60.03% |
| skin sensitisation | - | 0.7316 | 73.16% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6723 | 67.23% |
| Acute Oral Toxicity (c) | III | 0.5358 | 53.58% |
| Estrogen receptor binding | - | 0.4763 | 47.63% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | + | 0.6850 | 68.50% |
| Glucocorticoid receptor binding | + | 0.7780 | 77.80% |
| Aromatase binding | - | 0.6985 | 69.85% |
| PPAR gamma | + | 0.7726 | 77.26% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8919 | 89.19% |
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 | 93.92% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.66% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.26% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.40% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.36% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.03% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.90% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162866656 |
| LOTUS | LTS0066961 |
| wikiData | Q105023765 |