3'-Demethoxy-6'-desmethyl-5'-methoxycandidusin B
| Internal ID | c93d2763-2326-4720-9884-6537f0c924c3 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-2-methoxydibenzofuran-1,7,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O7/c1-25-19-9(8-2-3-11(20)12(21)4-8)6-16-17(18(19)24)10-5-13(22)14(23)7-15(10)26-16/h2-7,20-24H,1H3 |
| InChI Key | UTCBJYZVZQSKKF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H14O7 |
| Molecular Weight | 354.30 g/mol |
| Exact Mass | 354.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| 3'-Demethoxy-6'-desmethyl-5'-methoxycandidusin B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.5855 | 58.55% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | + | 0.5829 | 58.29% |
| OATP1B1 inhibitior | + | 0.9341 | 93.41% |
| OATP1B3 inhibitior | + | 0.9876 | 98.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5855 | 58.55% |
| P-glycoprotein inhibitior | - | 0.5656 | 56.56% |
| P-glycoprotein substrate | - | 0.8192 | 81.92% |
| CYP3A4 substrate | + | 0.5242 | 52.42% |
| 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 | + | 0.8593 | 85.93% |
| CYP inhibitory promiscuity | + | 0.8686 | 86.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.6811 | 68.11% |
| Skin irritation | - | 0.6576 | 65.76% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3642 | 36.42% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.9465 | 94.65% |
| Acute Oral Toxicity (c) | III | 0.5910 | 59.10% |
| Estrogen receptor binding | + | 0.8904 | 89.04% |
| Androgen receptor binding | + | 0.8825 | 88.25% |
| Thyroid receptor binding | + | 0.7073 | 70.73% |
| Glucocorticoid receptor binding | + | 0.8914 | 89.14% |
| Aromatase binding | + | 0.8132 | 81.32% |
| PPAR gamma | + | 0.8100 | 81.00% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.32% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.20% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.96% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.50% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.45% | 89.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.33% | 98.35% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 89.14% | 98.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.04% | 80.78% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.46% | 88.48% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.13% | 93.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.67% | 93.31% |
| CHEMBL3194 | P02766 | Transthyretin | 86.37% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.10% | 94.03% |
| CHEMBL5903 | Q04771 | Activin receptor type-1 | 82.96% | 89.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.79% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10689449 |
| LOTUS | LTS0133707 |
| wikiData | Q77521554 |