15-Hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one
| Internal ID | f111ef39-0546-4973-96d1-74b9820c74ca |
| Taxonomy | Phenylpropanoids and polyketides > Sterigmatocystins |
| IUPAC Name | 15-hydroxy-5,11-dimethoxy-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) | COC1CC2C(O1)OC3=CC(=C4C(=C23)OC5=CC=CC(=C5C4=O)O)OC |
| SMILES (Isomeric) | COC1CC2C(O1)OC3=CC(=C4C(=C23)OC5=CC=CC(=C5C4=O)O)OC |
| InChI | InChI=1S/C19H16O7/c1-22-11-7-12-14(8-6-13(23-2)26-19(8)25-12)18-16(11)17(21)15-9(20)4-3-5-10(15)24-18/h3-5,7-8,13,19-20H,6H2,1-2H3 |
| InChI Key | IWOYVIQOJCFZEP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/d2edc980-7ffc-11ee-b75a-09b97fd5ac0b.jpg "2D Structure of 15-Hydroxy-5,11-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14,16,18-hexaen-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.7832 | 78.32% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7109 | 71.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.8929 | 89.29% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6499 | 64.99% |
| P-glycoprotein inhibitior | + | 0.6772 | 67.72% |
| P-glycoprotein substrate | - | 0.6439 | 64.39% |
| CYP3A4 substrate | + | 0.6209 | 62.09% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.6983 | 69.83% |
| CYP2C9 inhibition | - | 0.6279 | 62.79% |
| CYP2C19 inhibition | + | 0.5302 | 53.02% |
| CYP2D6 inhibition | + | 0.5550 | 55.50% |
| CYP1A2 inhibition | + | 0.7871 | 78.71% |
| CYP2C8 inhibition | + | 0.5203 | 52.03% |
| CYP inhibitory promiscuity | - | 0.6787 | 67.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4592 | 45.92% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8270 | 82.70% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6995 | 69.95% |
| Micronuclear | + | 0.6359 | 63.59% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7373 | 73.73% |
| Acute Oral Toxicity (c) | III | 0.4241 | 42.41% |
| Estrogen receptor binding | + | 0.8815 | 88.15% |
| Androgen receptor binding | + | 0.7703 | 77.03% |
| Thyroid receptor binding | - | 0.5440 | 54.40% |
| Glucocorticoid receptor binding | + | 0.8302 | 83.02% |
| Aromatase binding | + | 0.6468 | 64.68% |
| PPAR gamma | + | 0.8634 | 86.34% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.8926 | 89.26% |
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 | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.35% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.40% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.37% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.95% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.87% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.93% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.93% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.06% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.57% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.57% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.85% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.35% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 80.26% | 90.71% |
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 | 75629077 |
| LOTUS | LTS0025512 |
| wikiData | Q104169201 |