3''-deoxy-6'-O-desmethylcandidusin B
| Internal ID | 5e59def2-8fcc-4677-9ef1-42cb3295c271 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 3-(4-hydroxyphenyl)-4-methoxydibenzofuran-1,7,8-triol |
| SMILES (Canonical) | COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O |
| SMILES (Isomeric) | COC1=C2C(=C(C=C1C3=CC=C(C=C3)O)O)C4=CC(=C(C=C4O2)O)O |
| InChI | InChI=1S/C19H14O6/c1-24-18-11(9-2-4-10(20)5-3-9)6-15(23)17-12-7-13(21)14(22)8-16(12)25-19(17)18/h2-8,20-23H,1H3 |
| InChI Key | PLXYXSNSJXMTSA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H14O6 |
| Molecular Weight | 338.30 g/mol |
| Exact Mass | 338.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL1801784 |
| CHEBI:67402 |
| DTXSID101214920 |
| BDBM50347542 |
| 1299485-94-1 |
| Q27135864 |
| 3-(4-Hydroxyphenyl)-4-methoxy-1,7,8-dibenzofurantriol |
| 3-(4-hydroxyphenyl)-4-methoxydibenzo[b,d]furan-1,7,8-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.5241 | 52.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | + | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9876 | 98.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein substrate | - | 0.7656 | 76.56% |
| CYP3A4 substrate | + | 0.5308 | 53.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3618 | 36.18% |
| CYP3A4 inhibition | - | 0.7443 | 74.43% |
| CYP2C9 inhibition | + | 0.8363 | 83.63% |
| CYP2C19 inhibition | + | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.8010 | 80.10% |
| CYP1A2 inhibition | + | 0.8757 | 87.57% |
| CYP2C8 inhibition | + | 0.8441 | 84.41% |
| CYP inhibitory promiscuity | + | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.8795 | 87.95% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5653 | 56.53% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8160 | 81.60% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.8926 | 89.26% |
| Androgen receptor binding | + | 0.9194 | 91.94% |
| Thyroid receptor binding | + | 0.7733 | 77.33% |
| Glucocorticoid receptor binding | + | 0.9336 | 93.36% |
| Aromatase binding | + | 0.7926 | 79.26% |
| PPAR gamma | + | 0.8474 | 84.74% |
| Honey bee toxicity | - | 0.8533 | 85.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 | 99.68% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.60% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.37% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.31% | 99.15% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.39% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.30% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.67% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.75% | 93.31% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.25% | 88.48% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 83.85% | 93.24% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.02% | 95.12% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.01% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.57% | 95.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.39% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.29% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53262759 |
| LOTUS | LTS0086496 |
| wikiData | Q27135864 |