5-Methoxysterigmatocystin; 7-Hydroxy-6,10-dimethoxydifuroxanthone; 5-MS
| Internal ID | 2b0d298f-ec4a-4419-89cf-769d6687bec2 |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | 15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3 |
| InChI Key | VVRUNWFPOWIBDY-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C19H14O7 |
| Molecular Weight | 354.30 g/mol |
| Exact Mass | 354.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SMR000528853 |
| CHEMBL1541017 |
| BDBM78933 |
| cid_5379210 |
| HMS2268M10 |
| BS-1192 |
| SMP2_000193 |
| NCGC00246764-01 |
| PD028109 |
| 5-Methoxysterigmatocystin; 7-Hydroxy-6,10-dimethoxydifuroxanthone; 5-MS |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | + | 0.6592 | 65.92% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7299 | 72.99% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | - | 0.2227 | 22.27% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6493 | 64.93% |
| P-glycoprotein inhibitior | + | 0.7981 | 79.81% |
| P-glycoprotein substrate | - | 0.8006 | 80.06% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8408 | 84.08% |
| CYP3A4 inhibition | + | 0.7212 | 72.12% |
| CYP2C9 inhibition | - | 0.6665 | 66.65% |
| CYP2C19 inhibition | + | 0.8415 | 84.15% |
| CYP2D6 inhibition | + | 0.7426 | 74.26% |
| CYP1A2 inhibition | + | 0.6833 | 68.33% |
| CYP2C8 inhibition | + | 0.5753 | 57.53% |
| CYP inhibitory promiscuity | + | 0.7284 | 72.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.7179 | 71.79% |
| Skin irritation | - | 0.6828 | 68.28% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | + | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6572 | 65.72% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6072 | 60.72% |
| skin sensitisation | - | 0.7157 | 71.57% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6291 | 62.91% |
| Acute Oral Toxicity (c) | II | 0.8177 | 81.77% |
| Estrogen receptor binding | + | 0.8874 | 88.74% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.8016 | 80.16% |
| Aromatase binding | + | 0.6920 | 69.20% |
| PPAR gamma | + | 0.8226 | 82.26% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
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 | 97.02% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.36% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.91% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.14% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.52% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.13% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.20% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.03% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.08% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.45% | 94.42% |
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 | 5379210 |
| LOTUS | LTS0049648 |
| wikiData | Q105297830 |