3-methyl-1-(2,6,7-trihydroxy-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-yl)but-2-en-1-one
| Internal ID | c508e9d8-96bb-4e59-ab93-cac03033ecfd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-methyl-1-(2,6,7-trihydroxy-6-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-yl)but-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O5/c1-8(2)7-11(16)15(19)9(3)10-5-6-14(4,18)13(17)12(10)20-15/h7,10,12-13,17-19H,3,5-6H2,1-2,4H3 |
| InChI Key | CSKMHNCYXRGSKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O5 |
| Molecular Weight | 282.33 g/mol |
| Exact Mass | 282.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.7367 | 73.67% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6657 | 66.57% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.8833 | 88.33% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.9622 | 96.22% |
| P-glycoprotein inhibitior | - | 0.9398 | 93.98% |
| P-glycoprotein substrate | - | 0.8722 | 87.22% |
| CYP3A4 substrate | + | 0.5875 | 58.75% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.7884 | 78.84% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | - | 0.7655 | 76.55% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.7043 | 70.43% |
| CYP2C8 inhibition | - | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5421 | 54.21% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | + | 0.5428 | 54.28% |
| Skin corrosion | - | 0.8378 | 83.78% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7379 | 73.79% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.6959 | 69.59% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4624 | 46.24% |
| Acute Oral Toxicity (c) | III | 0.3945 | 39.45% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.7698 | 76.98% |
| Aromatase binding | + | 0.5518 | 55.18% |
| PPAR gamma | - | 0.6016 | 60.16% |
| Honey bee toxicity | - | 0.8508 | 85.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 92.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.28% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.61% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.75% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162889184 |
| LOTUS | LTS0108643 |
| wikiData | Q104166344 |