5-Hydroxydihydrosterigmatocystin
| Internal ID | 1931b94d-b718-4f6f-bbbb-9de4c349e3b5 |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | 15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3 |
| InChI Key | RHGQIWVTIHZRLI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14O6 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL19185991 |
| DTXSID50987337 |
| 1,2-Dihydro-6-methoxy-7-hydroxyfuroxanthone |
| 8-Hydroxy-6-methoxy-1,2,3a,12c-tetrahydro-7H-furo[3',2':4,5]furo[2,3-c]xanthen-7-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6452 | 64.52% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8592 | 85.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9159 | 91.59% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6031 | 60.31% |
| P-glycoprotein inhibitior | + | 0.6964 | 69.64% |
| P-glycoprotein substrate | - | 0.6561 | 65.61% |
| CYP3A4 substrate | + | 0.6441 | 64.41% |
| CYP2C9 substrate | - | 0.5729 | 57.29% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.6593 | 65.93% |
| CYP2C9 inhibition | + | 0.7165 | 71.65% |
| CYP2C19 inhibition | + | 0.7336 | 73.36% |
| CYP2D6 inhibition | + | 0.5594 | 55.94% |
| CYP1A2 inhibition | + | 0.8790 | 87.90% |
| CYP2C8 inhibition | + | 0.6121 | 61.21% |
| CYP inhibitory promiscuity | - | 0.6166 | 61.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4266 | 42.66% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | - | 0.7883 | 78.83% |
| Skin irritation | - | 0.8042 | 80.42% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6790 | 67.90% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7225 | 72.25% |
| Acute Oral Toxicity (c) | I | 0.3583 | 35.83% |
| Estrogen receptor binding | + | 0.8992 | 89.92% |
| Androgen receptor binding | + | 0.7982 | 79.82% |
| Thyroid receptor binding | - | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.7438 | 74.38% |
| Aromatase binding | + | 0.7338 | 73.38% |
| PPAR gamma | + | 0.8994 | 89.94% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.6460 | 64.60% |
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 | 98.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.87% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.92% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.89% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.90% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.82% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.85% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.80% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.17% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.79% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.31% | 85.14% |
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 | 5486173 |
| LOTUS | LTS0213689 |
| wikiData | Q104196588 |