Arcuflavin B
| Internal ID | 06c2e0b6-3eb6-41c0-86c1-99845a6a0c72 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | (5-heptyl-2-hexyl-3-hydroxyphenyl) (2E,4E,6E,8E,10E,12E)-13-(3-methoxyphenyl)trideca-2,4,6,8,10,12-hexaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H50O4/c1-4-6-8-16-20-25-34-31-37(40)36(28-21-9-7-5-2)38(32-34)43-39(41)29-22-18-15-13-11-10-12-14-17-19-24-33-26-23-27-35(30-33)42-3/h10-15,17-19,22-24,26-27,29-32,40H,4-9,16,20-21,25,28H2,1-3H3/b12-10+,13-11+,17-14+,18-15+,24-19+,29-22+ |
| InChI Key | FZWFLWKOEPUBST-TVZSLTSFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H50O4 |
| Molecular Weight | 582.80 g/mol |
| Exact Mass | 582.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 10.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.7778 | 77.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8160 | 81.60% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.8208 | 82.08% |
| OATP1B3 inhibitior | + | 0.8749 | 87.49% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9794 | 97.94% |
| P-glycoprotein inhibitior | + | 0.8946 | 89.46% |
| P-glycoprotein substrate | - | 0.5180 | 51.80% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.5949 | 59.49% |
| CYP2C9 inhibition | - | 0.5746 | 57.46% |
| CYP2C19 inhibition | + | 0.6133 | 61.33% |
| CYP2D6 inhibition | - | 0.8729 | 87.29% |
| CYP1A2 inhibition | + | 0.5778 | 57.78% |
| CYP2C8 inhibition | + | 0.9231 | 92.31% |
| CYP inhibitory promiscuity | + | 0.5515 | 55.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7598 | 75.98% |
| Carcinogenicity (trinary) | Non-required | 0.7073 | 70.73% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | - | 0.8003 | 80.03% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9283 | 92.83% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.5338 | 53.38% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7932 | 79.32% |
| Acute Oral Toxicity (c) | III | 0.4180 | 41.80% |
| Estrogen receptor binding | + | 0.8276 | 82.76% |
| Androgen receptor binding | + | 0.8839 | 88.39% |
| Thyroid receptor binding | + | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | + | 0.7677 | 76.77% |
| Aromatase binding | - | 0.5368 | 53.68% |
| PPAR gamma | + | 0.6369 | 63.69% |
| Honey bee toxicity | - | 0.8841 | 88.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7984 | 79.84% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.43% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 96.77% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.73% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.97% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.06% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.97% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.41% | 93.31% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.34% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.78% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.20% | 98.75% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.21% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.41% | 97.05% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.65% | 94.45% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.64% | 96.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.87% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.47% | 90.71% |
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 | 139591556 |
| LOTUS | LTS0005216 |
| wikiData | Q105005210 |