4'-Deoxycandidusin A
| Internal ID | b6a5d661-006c-4965-ac00-7556c07230d6 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Phenylbenzofurans |
| IUPAC Name | 6,9-dimethoxy-7-phenyldibenzofuran-2,3-diol |
| SMILES (Canonical) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=CC=C4)OC)O)O |
| SMILES (Isomeric) | COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=CC=C4)OC)O)O |
| InChI | InChI=1S/C20H16O5/c1-23-17-9-12(11-6-4-3-5-7-11)19(24-2)20-18(17)13-8-14(21)15(22)10-16(13)25-20/h3-10,21-22H,1-2H3 |
| InChI Key | LNKQUTQFZVRDLZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 4'-Deoxycandidusin A |
| CHEMBL1951867 |
| CHEBI:203622 |
| 6,9-dimethoxy-7-phenyldibenzouran-2,3-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | + | 0.6443 | 64.43% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7366 | 73.66% |
| OATP2B1 inhibitior | + | 0.5627 | 56.27% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7309 | 73.09% |
| P-glycoprotein inhibitior | + | 0.6241 | 62.41% |
| P-glycoprotein substrate | - | 0.7906 | 79.06% |
| CYP3A4 substrate | + | 0.5063 | 50.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3618 | 36.18% |
| CYP3A4 inhibition | - | 0.6723 | 67.23% |
| CYP2C9 inhibition | + | 0.7137 | 71.37% |
| CYP2C19 inhibition | + | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.7298 | 72.98% |
| CYP1A2 inhibition | + | 0.8422 | 84.22% |
| CYP2C8 inhibition | + | 0.7841 | 78.41% |
| CYP inhibitory promiscuity | + | 0.8628 | 86.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8708 | 87.08% |
| Carcinogenicity (trinary) | Warning | 0.3874 | 38.74% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | + | 0.7845 | 78.45% |
| Skin irritation | - | 0.7303 | 73.03% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6643 | 66.43% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8238 | 82.38% |
| Acute Oral Toxicity (c) | III | 0.5571 | 55.71% |
| Estrogen receptor binding | + | 0.9333 | 93.33% |
| Androgen receptor binding | + | 0.8954 | 89.54% |
| Thyroid receptor binding | + | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | + | 0.9207 | 92.07% |
| Aromatase binding | + | 0.8241 | 82.41% |
| PPAR gamma | + | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6751 | 67.51% |
| Fish aquatic toxicity | + | 0.9498 | 94.98% |
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 | 98.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.55% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.47% | 94.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.43% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.21% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.96% | 93.99% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.77% | 90.20% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.74% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.17% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.09% | 92.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.68% | 98.75% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.40% | 80.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.20% | 98.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.01% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333565 |
| LOTUS | LTS0219806 |
| wikiData | Q77379388 |