1-[(6S,7S)-6,7-dihydroxy-3-(hydroxymethyl)-6-methyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one
| Internal ID | 9991dfdb-c07f-44a5-b28c-a1e8a35cf730 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 1-[(6S,7S)-6,7-dihydroxy-3-(hydroxymethyl)-6-methyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one |
| SMILES (Canonical) | CC(C)CC(=O)C1=C(C2=C(O1)C(C(CC2)(C)O)O)CO |
| SMILES (Isomeric) | CC(C)CC(=O)C1=C(C2=C(O1)[C@H]([C@@](CC2)(C)O)O)CO |
| InChI | InChI=1S/C15H22O5/c1-8(2)6-11(17)12-10(7-16)9-4-5-15(3,19)14(18)13(9)20-12/h8,14,16,18-19H,4-7H2,1-3H3/t14-,15+/m1/s1 |
| InChI Key | QYHQCTLOLWFVPW-CABCVRRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 90.90 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 1-[(6S,7S)-6,7-dihydroxy-3-(hydroxymethyl)-6-methyl-5,7-dihydro-4H-1-benzouran-2-yl]-3-methylbutan-1-one |
![2D Structure of 1-[(6S,7S)-6,7-dihydroxy-3-(hydroxymethyl)-6-methyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/fe32b700-8574-11ee-accd-1bd6d9812d99.jpg "2D Structure of 1-[(6S,7S)-6,7-dihydroxy-3-(hydroxymethyl)-6-methyl-5,7-dihydro-4H-1-benzofuran-2-yl]-3-methylbutan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.5412 | 54.12% |
| Blood Brain Barrier | - | 0.5365 | 53.65% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8184 | 81.84% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7650 | 76.50% |
| BSEP inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein substrate | - | 0.7126 | 71.26% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8281 | 82.81% |
| CYP3A4 inhibition | - | 0.7707 | 77.07% |
| CYP2C9 inhibition | - | 0.7992 | 79.92% |
| CYP2C19 inhibition | - | 0.8306 | 83.06% |
| CYP2D6 inhibition | - | 0.9446 | 94.46% |
| CYP1A2 inhibition | - | 0.5864 | 58.64% |
| CYP2C8 inhibition | - | 0.8923 | 89.23% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6504 | 65.04% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.5869 | 58.69% |
| Skin irritation | - | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6852 | 68.52% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6533 | 65.33% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | - | 0.5182 | 51.82% |
| Androgen receptor binding | + | 0.6049 | 60.49% |
| Thyroid receptor binding | + | 0.6414 | 64.14% |
| Glucocorticoid receptor binding | + | 0.9046 | 90.46% |
| Aromatase binding | - | 0.6607 | 66.07% |
| PPAR gamma | + | 0.7329 | 73.29% |
| Honey bee toxicity | - | 0.8641 | 86.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9395 | 93.95% |
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 | 95.38% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.42% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.38% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.05% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 71655109 |
| LOTUS | LTS0227447 |
| wikiData | Q104987542 |