Fomentariol
| Internal ID | f8e9d2cf-8fdb-4b37-9797-a25b3b4c9739 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 2,3,4,6-tetrahydroxy-1,7-bis[(E)-3-hydroxyprop-1-enyl]benzo[7]annulen-5-one |
| SMILES (Canonical) | C1=CC2=C(C(=C(C(=C2C(=O)C(=C1C=CCO)O)O)O)O)C=CCO |
| SMILES (Isomeric) | C1=CC2=C(C(=C(C(=C2C(=O)C(=C1/C=C/CO)O)O)O)O)/C=C/CO |
| InChI | InChI=1S/C17H16O7/c18-7-1-3-9-5-6-10-11(4-2-8-19)14(21)17(24)16(23)12(10)15(22)13(9)20/h1-6,18-19,21,23-24H,7-8H2,(H,20,22)/b3-1+,4-2+ |
| InChI Key | VWFRIRTWXNOGIL-ZPUQHVIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| UA30S5BCOF |
| UNII-UA30S5BCOF |
| 53948-12-2 |
| 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy-1,7-bis((1E)-3-hydroxy-1-propenyl)- |
| 5H-Benzocyclohepten-5-one, 2,3,4,6-tetrahydroxy-1,7-bis(3-hydroxy-1-propenyl)-, (E,E)- |
| SCHEMBL12610291 |
| Q27896961 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9603 | 96.03% |
| Caco-2 | - | 0.8366 | 83.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4717 | 47.17% |
| OATP2B1 inhibitior | - | 0.5428 | 54.28% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.6653 | 66.53% |
| P-glycoprotein inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein substrate | - | 0.8626 | 86.26% |
| CYP3A4 substrate | - | 0.5576 | 55.76% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8284 | 82.84% |
| CYP3A4 inhibition | - | 0.7149 | 71.49% |
| CYP2C9 inhibition | - | 0.8494 | 84.94% |
| CYP2C19 inhibition | - | 0.8616 | 86.16% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | + | 0.5883 | 58.83% |
| CYP2C8 inhibition | - | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | - | 0.7134 | 71.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | + | 0.9088 | 90.88% |
| Skin irritation | - | 0.5548 | 55.48% |
| Skin corrosion | - | 0.9116 | 91.16% |
| Ames mutagenesis | + | 0.5536 | 55.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6927 | 69.27% |
| Micronuclear | + | 0.5681 | 56.81% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6496 | 64.96% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6917 | 69.17% |
| Acute Oral Toxicity (c) | III | 0.5122 | 51.22% |
| Estrogen receptor binding | + | 0.9344 | 93.44% |
| Androgen receptor binding | + | 0.5652 | 56.52% |
| Thyroid receptor binding | + | 0.5699 | 56.99% |
| Glucocorticoid receptor binding | + | 0.9336 | 93.36% |
| Aromatase binding | + | 0.8965 | 89.65% |
| PPAR gamma | + | 0.9277 | 92.77% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9483 | 94.83% |
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 | 98.05% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.02% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.04% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.88% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.29% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.54% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.22% | 89.34% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.92% | 95.83% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.78% | 80.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21675848 |
| LOTUS | LTS0155103 |
| wikiData | Q27896961 |