EI-1507-1
| Internal ID | 519c4a52-a443-4e27-ab95-60b6e3eff379 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 5,11-dihydroxy-13-methoxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaene-3,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O6/c1-18(24)8-10-6-7-19-17(23)14-11(4-3-5-13(14)25-2)16(22)20(19,26-19)15(10)12(21)9-18/h3-7,17,23-24H,8-9H2,1-2H3 |
| InChI Key | DIZULAASFWJIGT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 5,11-Dihydroxy-13-methoxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaene-3,18-dione |
| 5,11-dihydroxy-13-methoxy-5-methyl-19-oxapentacyclo(8.8.1.01,10.02,7.012,17)nonadeca-2(7),8,12(17),13,15-pentaene-3,18-dione |
| RefChem:136382 |
| EI 1507-1 |
| SCHEMBL5027080 |
| CHEBI:203235 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5497 | 54.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein inhibitior | - | 0.6967 | 69.67% |
| P-glycoprotein substrate | + | 0.5968 | 59.68% |
| CYP3A4 substrate | + | 0.6807 | 68.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8277 | 82.77% |
| CYP3A4 inhibition | - | 0.6832 | 68.32% |
| CYP2C9 inhibition | - | 0.7314 | 73.14% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.7892 | 78.92% |
| CYP1A2 inhibition | - | 0.6685 | 66.85% |
| CYP2C8 inhibition | - | 0.6154 | 61.54% |
| CYP inhibitory promiscuity | - | 0.7648 | 76.48% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8961 | 89.61% |
| Carcinogenicity (trinary) | Non-required | 0.5548 | 55.48% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8733 | 87.33% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6433 | 64.33% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5572 | 55.72% |
| skin sensitisation | - | 0.7116 | 71.16% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.3825 | 38.25% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | + | 0.6007 | 60.07% |
| Glucocorticoid receptor binding | + | 0.8273 | 82.73% |
| Aromatase binding | + | 0.7699 | 76.99% |
| PPAR gamma | + | 0.7350 | 73.50% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9638 | 96.38% |
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 | 96.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.62% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.24% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.94% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.65% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.37% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.35% | 97.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.13% | 90.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.63% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.57% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.57% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.08% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
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 | 9906583 |
| LOTUS | LTS0263254 |
| wikiData | Q77376300 |