4-methyl-candidusin A
| Internal ID | 38de6a3c-1868-4309-9a50-a55cabfc86e1 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 7-(4-hydroxyphenyl)-3,6,9-trimethoxydibenzofuran-2-ol |
| SMILES (Canonical) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)OC)O |
| SMILES (Isomeric) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)OC)O |
| InChI | InChI=1S/C21H18O6/c1-24-17-10-16-14(8-15(17)23)19-18(25-2)9-13(20(26-3)21(19)27-16)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3 |
| InChI Key | QOPBYJBEUNTVLD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H18O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 81.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:99822 |
| 7-(4-hydroxyphenyl)-3,6,9-trimethoxydibenzofuran-2-ol |
| CHEBI:213041 |
| 7-(4-hydroxyphenyl)-3,6,9-trimethoxydibenzouran-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.8801 | 88.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8957 | 89.57% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein inhibitior | + | 0.7883 | 78.83% |
| P-glycoprotein substrate | - | 0.6166 | 61.66% |
| CYP3A4 substrate | + | 0.5509 | 55.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4038 | 40.38% |
| CYP3A4 inhibition | - | 0.6629 | 66.29% |
| CYP2C9 inhibition | + | 0.6671 | 66.71% |
| CYP2C19 inhibition | + | 0.7837 | 78.37% |
| CYP2D6 inhibition | - | 0.7290 | 72.90% |
| CYP1A2 inhibition | + | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.8838 | 88.38% |
| CYP inhibitory promiscuity | + | 0.9176 | 91.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8908 | 89.08% |
| Carcinogenicity (trinary) | Danger | 0.3552 | 35.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | + | 0.7275 | 72.75% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9678 | 96.78% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7237 | 72.37% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6449 | 64.49% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8374 | 83.74% |
| Acute Oral Toxicity (c) | III | 0.5134 | 51.34% |
| Estrogen receptor binding | + | 0.9152 | 91.52% |
| Androgen receptor binding | + | 0.9126 | 91.26% |
| Thyroid receptor binding | + | 0.7813 | 78.13% |
| Glucocorticoid receptor binding | + | 0.8757 | 87.57% |
| Aromatase binding | + | 0.7924 | 79.24% |
| PPAR gamma | + | 0.7734 | 77.34% |
| Honey bee toxicity | - | 0.8689 | 86.89% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5151 | 51.51% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 99.27% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.86% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.44% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.85% | 99.17% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.64% | 95.12% |
| CHEMBL3194 | P02766 | Transthyretin | 88.52% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.27% | 99.15% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.92% | 95.78% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 86.49% | 88.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 85.82% | 94.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.57% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.06% | 98.75% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.42% | 98.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.27% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.72% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590543 |
| LOTUS | LTS0214912 |
| wikiData | Q104196032 |