Aflatoxicol B
| Internal ID | 25e40ef1-d21e-4219-a4a9-fba9b94fb53b |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins |
| IUPAC Name | (3S,7R,16R)-16-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17+/m0/s1 |
| InChI Key | WYIWLDSPNDMZIT-MRAOVIAESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Aflatoxin Ro' |
| (1R)-Aflatoxicol |
| Aflatoxicol, unnatural |
| CCRIS 2787 |
| 61740-00-9 |
| Cyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-11(1H)-one, 2,3,6a,9a-tetrahydro-1-hydroxy-4-methoxy-, (1R-(1-alpha,6a-alpha,9a-alpha))- |
| DTXSID60210744 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.6182 | 61.82% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8307 | 83.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.5432 | 54.32% |
| P-glycoprotein inhibitior | - | 0.5810 | 58.10% |
| P-glycoprotein substrate | - | 0.7744 | 77.44% |
| CYP3A4 substrate | + | 0.6192 | 61.92% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8276 | 82.76% |
| CYP3A4 inhibition | - | 0.7258 | 72.58% |
| CYP2C9 inhibition | - | 0.6634 | 66.34% |
| CYP2C19 inhibition | + | 0.5691 | 56.91% |
| CYP2D6 inhibition | - | 0.5341 | 53.41% |
| CYP1A2 inhibition | + | 0.7397 | 73.97% |
| CYP2C8 inhibition | - | 0.6309 | 63.09% |
| CYP inhibitory promiscuity | - | 0.6477 | 64.77% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.7587 | 75.87% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8675 | 86.75% |
| Skin irritation | - | 0.7315 | 73.15% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | + | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6972 | 69.72% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8734 | 87.34% |
| Acute Oral Toxicity (c) | I | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.7250 | 72.50% |
| Androgen receptor binding | + | 0.6992 | 69.92% |
| Thyroid receptor binding | + | 0.5222 | 52.22% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | + | 0.5971 | 59.71% |
| PPAR gamma | + | 0.8009 | 80.09% |
| Honey bee toxicity | - | 0.7750 | 77.50% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.8020 | 80.20% |
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 | 97.22% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.18% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.93% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.08% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.27% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.67% | 98.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.13% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.35% | 99.23% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.95% | 82.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.36% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
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 | 151740 |
| LOTUS | LTS0266038 |
| wikiData | Q83085509 |