4-Hydroxy-6-(4-methoxyphenyl)-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyran-2-one
| Internal ID | 30e23d17-8925-466c-a4fd-66028f0b195f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-hydroxy-6-(4-methoxyphenyl)-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyran-2-one |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCC1=C(C=C(OC1=O)C2=CC=C(C=C2)OC)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCC1=C(C=C(OC1=O)C2=CC=C(C=C2)OC)O)C)C)C |
| InChI | InChI=1S/C27H34O4/c1-19(2)8-6-9-20(3)10-7-11-21(4)12-17-24-25(28)18-26(31-27(24)29)22-13-15-23(30-5)16-14-22/h8,10,12-16,18,28H,6-7,9,11,17H2,1-5H3 |
| InChI Key | FBTYSQKRYBWBHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O4 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5432 | 54.32% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8651 | 86.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.8408 | 84.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | + | 0.8856 | 88.56% |
| P-glycoprotein substrate | - | 0.8924 | 89.24% |
| CYP3A4 substrate | + | 0.5873 | 58.73% |
| CYP2C9 substrate | + | 0.6609 | 66.09% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.6958 | 69.58% |
| CYP2C9 inhibition | - | 0.5139 | 51.39% |
| CYP2C19 inhibition | + | 0.7808 | 78.08% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5223 | 52.23% |
| CYP inhibitory promiscuity | + | 0.6550 | 65.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.7530 | 75.30% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.8160 | 81.60% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9272 | 92.72% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6280 | 62.80% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.8478 | 84.78% |
| Androgen receptor binding | + | 0.8778 | 87.78% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.7742 | 77.42% |
| Aromatase binding | + | 0.7069 | 70.69% |
| PPAR gamma | + | 0.8232 | 82.32% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.35% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.93% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.71% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.64% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.87% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.44% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.69% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.26% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.82% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.12% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.85% | 85.30% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.80% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.09% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.80% | 96.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.80% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814117 |
| LOTUS | LTS0169404 |
| wikiData | Q105104847 |