Farnesylemefuranone A
| Internal ID | 27fb992c-8aa3-41ce-a5c4-46f8bfff2641 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-hydroxy-6-methoxy-5-[(2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienoxy]-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-15(2)20(25)10-9-16(3)7-6-8-17(4)11-12-29-23-21(28-5)13-18-19(22(23)26)14-30-24(18)27/h7,11,13,15,26H,6,8-10,12,14H2,1-5H3/b16-7+,17-11+ |
| InChI Key | NZWARRNVJMJZTP-WPNGSOMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| 4-hydroxy-6-methoxy-5-((2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienoxy)-3H-2-benzofuran-1-one |
| 4-hydroxy-6-methoxy-5-[(2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienoxy]-3H-2-benzofuran-1-one |
| RefChem:139959 |
| CHEBI:225367 |
| 4-hydroxy-6-methoxy-5-[(2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienoxy]-3H-2-benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | + | 0.6415 | 64.15% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8577 | 85.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.8775 | 87.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein substrate | - | 0.6211 | 62.11% |
| CYP3A4 substrate | + | 0.6395 | 63.95% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | + | 0.5610 | 56.10% |
| CYP2C9 inhibition | - | 0.6219 | 62.19% |
| CYP2C19 inhibition | + | 0.5482 | 54.82% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | + | 0.8383 | 83.83% |
| CYP2C8 inhibition | + | 0.4830 | 48.30% |
| CYP inhibitory promiscuity | - | 0.7192 | 71.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.8446 | 84.46% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8193 | 81.93% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.3530 | 35.30% |
| Estrogen receptor binding | + | 0.5988 | 59.88% |
| Androgen receptor binding | - | 0.5819 | 58.19% |
| Thyroid receptor binding | + | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | + | 0.6965 | 69.65% |
| PPAR gamma | + | 0.7507 | 75.07% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 99.11% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.62% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.78% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.69% | 98.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.48% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.43% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.86% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.36% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.01% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.12% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.81% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.61% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.39% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.92% | 97.21% |
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compound!
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| PubChem | 100623502 |
| LOTUS | LTS0143204 |
| wikiData | Q105188487 |