Marilone C
| Internal ID | f80a6368-e869-4787-aa2c-f8296b083192 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-5-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1OC)COC2=O)OCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1OC)COC2=O)OC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C20H26O4/c1-13(2)7-6-8-14(3)9-10-23-18-11-16-17(12-24-20(16)21)19(22-5)15(18)4/h7,9,11H,6,8,10,12H2,1-5H3/b14-9+ |
| InChI Key | GATINKBJRDIBBW-NTEUORMPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8754 | 87.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7855 | 78.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9328 | 93.28% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein substrate | - | 0.8270 | 82.70% |
| CYP3A4 substrate | + | 0.5813 | 58.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8099 | 80.99% |
| CYP3A4 inhibition | + | 0.6250 | 62.50% |
| CYP2C9 inhibition | + | 0.5236 | 52.36% |
| CYP2C19 inhibition | + | 0.8174 | 81.74% |
| CYP2D6 inhibition | - | 0.7259 | 72.59% |
| CYP1A2 inhibition | + | 0.8965 | 89.65% |
| CYP2C8 inhibition | - | 0.7212 | 72.12% |
| CYP inhibitory promiscuity | + | 0.6802 | 68.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.7250 | 72.50% |
| Skin irritation | - | 0.8493 | 84.93% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7200 | 72.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7032 | 70.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5714 | 57.14% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6843 | 68.43% |
| Acute Oral Toxicity (c) | III | 0.4278 | 42.78% |
| Estrogen receptor binding | + | 0.6344 | 63.44% |
| Androgen receptor binding | - | 0.5798 | 57.98% |
| Thyroid receptor binding | + | 0.6374 | 63.74% |
| Glucocorticoid receptor binding | + | 0.7928 | 79.28% |
| Aromatase binding | + | 0.6222 | 62.22% |
| PPAR gamma | + | 0.5877 | 58.77% |
| Honey bee toxicity | - | 0.8830 | 88.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 94.70% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.45% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.87% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.00% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.82% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.40% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.04% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.58% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.18% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.26% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.40% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.87% | 96.77% |
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 | 139586102 |
| LOTUS | LTS0177827 |
| wikiData | Q77498906 |