Dihydroaflatoxin G1
| Internal ID | 3b78b084-78cf-48e3-b93e-f88beb314334 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Aflatoxins > Difurocoumarolactones |
| IUPAC Name | 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione |
| SMILES (Canonical) | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1 |
| SMILES (Isomeric) | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1 |
| InChI | InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3 |
| InChI Key | WPCVRWVBBXIRMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Aflatoxin G2-d3 |
| 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione |
| 1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a,9,10,10a-hexahydro-5-methoxy-, (7aR-cis)- |
| 1H,12H-Furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c][1]benzopyran-1,12-dione, 3,4,7a.alpha.,9,10,10a.alpha.-hexahydro-5-methoxy- |
| SCHEMBL935567 |
| WPCVRWVBBXIRMA-UHFFFAOYSA-N |
| LS-14556 |
| FT-0621935 |
| 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{13,18}]icosa-1,9,11,13(18)-tetraene-17,19-dione |
| 5-Methoxy-3,4,7a,9,10,10a-hexahydro-1H,12H-furo[3',2':4,5]furo[2,3-H]pyrano[3,4-c]chromene-1,12-dione # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.5635 | 56.35% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8214 | 82.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9833 | 98.33% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4696 | 46.96% |
| P-glycoprotein inhibitior | - | 0.5867 | 58.67% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.6214 | 62.14% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.8385 | 83.85% |
| CYP3A4 inhibition | - | 0.8102 | 81.02% |
| CYP2C9 inhibition | + | 0.8336 | 83.36% |
| CYP2C19 inhibition | + | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.5849 | 58.49% |
| CYP1A2 inhibition | + | 0.8844 | 88.44% |
| CYP2C8 inhibition | + | 0.5483 | 54.83% |
| CYP inhibitory promiscuity | + | 0.5230 | 52.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.3985 | 39.85% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | - | 0.7622 | 76.22% |
| Skin irritation | - | 0.8519 | 85.19% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6648 | 66.48% |
| Micronuclear | - | 0.5367 | 53.67% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7810 | 78.10% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7455 | 74.55% |
| Acute Oral Toxicity (c) | III | 0.3842 | 38.42% |
| Estrogen receptor binding | + | 0.7198 | 71.98% |
| Androgen receptor binding | + | 0.8101 | 81.01% |
| Thyroid receptor binding | - | 0.7116 | 71.16% |
| Glucocorticoid receptor binding | + | 0.8064 | 80.64% |
| Aromatase binding | + | 0.5621 | 56.21% |
| PPAR gamma | + | 0.8651 | 86.51% |
| Honey bee toxicity | - | 0.7402 | 74.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7744 | 77.44% |
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 | 98.14% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.54% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.87% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.67% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.52% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.27% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.24% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.62% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.09% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.53% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.38% | 96.77% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 84.10% | 82.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.66% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23670 |
| LOTUS | LTS0265922 |
| wikiData | Q105309796 |