Prenylcandidusin F
| Internal ID | e0cc7492-256c-4406-873a-b62f2483b09c |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 2-methoxy-6-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H30O7/c1-15(2)8-9-16-10-17(11-24(33-6)26(16)29)18-12-23(32-5)25-19-13-21(30-3)22(31-4)14-20(19)35-28(25)27(18)34-7/h8,10-14,29H,9H2,1-7H3 |
| InChI Key | FJATVSRMNOBHPW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H30O7 |
| Molecular Weight | 478.50 g/mol |
| Exact Mass | 478.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 79.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| RefChem:175896 |
| 2-methoxy-6-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol |
| CHEMBL4539263 |
| CHEBI:223065 |
| 2-methoxy-6-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzouran-3-yl)phenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6696 | 66.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6795 | 67.95% |
| OATP2B1 inhibitior | - | 0.7316 | 73.16% |
| OATP1B1 inhibitior | + | 0.8556 | 85.56% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9608 | 96.08% |
| P-glycoprotein inhibitior | + | 0.9133 | 91.33% |
| P-glycoprotein substrate | + | 0.5974 | 59.74% |
| CYP3A4 substrate | + | 0.5886 | 58.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4182 | 41.82% |
| CYP3A4 inhibition | - | 0.5478 | 54.78% |
| CYP2C9 inhibition | + | 0.8234 | 82.34% |
| CYP2C19 inhibition | + | 0.9261 | 92.61% |
| CYP2D6 inhibition | - | 0.7478 | 74.78% |
| CYP1A2 inhibition | + | 0.7875 | 78.75% |
| CYP2C8 inhibition | + | 0.7920 | 79.20% |
| CYP inhibitory promiscuity | + | 0.9554 | 95.54% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4938 | 49.38% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.7386 | 73.86% |
| Skin irritation | - | 0.7899 | 78.99% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7180 | 71.80% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7678 | 76.78% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9336 | 93.36% |
| Acute Oral Toxicity (c) | III | 0.5826 | 58.26% |
| Estrogen receptor binding | + | 0.9436 | 94.36% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.7805 | 78.05% |
| Glucocorticoid receptor binding | + | 0.9000 | 90.00% |
| Aromatase binding | + | 0.7927 | 79.27% |
| PPAR gamma | + | 0.7707 | 77.07% |
| Honey bee toxicity | - | 0.7933 | 79.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 99.26% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.26% | 98.11% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 93.23% | 95.12% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.71% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.24% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.23% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 90.02% | 94.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.78% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.63% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.28% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.66% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.75% | 89.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.28% | 89.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.21% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.64% | 96.09% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.06% | 92.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684999 |
| LOTUS | LTS0226949 |
| wikiData | Q104995961 |