methylinoscavin D
| Internal ID | 3b3edcb1-a3b0-4c23-993f-1d51c93e49a7 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 8,9-dihydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one |
| SMILES (Canonical) | COC1C2=CC(=C(C=C2C3=C(O1)C=C(OC3=O)C=CC4=CC(=C(C=C4)O)OC)O)O |
| SMILES (Isomeric) | COC1C2=CC(=C(C=C2C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O |
| InChI | InChI=1S/C22H18O8/c1-27-18-7-11(4-6-15(18)23)3-5-12-8-19-20(21(26)29-12)13-9-16(24)17(25)10-14(13)22(28-2)30-19/h3-10,22-25H,1-2H3/b5-3+ |
| InChI Key | UZQPGXYTBRUVFG-HWKANZROSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H18O8 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL448733 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9119 | 91.19% |
| Caco-2 | - | 0.6240 | 62.40% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6487 | 64.87% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6193 | 61.93% |
| P-glycoprotein inhibitior | + | 0.7190 | 71.90% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6080 | 60.80% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.7159 | 71.59% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.5831 | 58.31% |
| CYP2D6 inhibition | - | 0.8015 | 80.15% |
| CYP1A2 inhibition | - | 0.6284 | 62.84% |
| CYP2C8 inhibition | + | 0.7361 | 73.61% |
| CYP inhibitory promiscuity | - | 0.5913 | 59.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4544 | 45.44% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8453 | 84.53% |
| Skin irritation | - | 0.6515 | 65.15% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6830 | 68.30% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8411 | 84.11% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6339 | 63.39% |
| Acute Oral Toxicity (c) | II | 0.5342 | 53.42% |
| Estrogen receptor binding | + | 0.8995 | 89.95% |
| Androgen receptor binding | + | 0.8534 | 85.34% |
| Thyroid receptor binding | + | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.8691 | 86.91% |
| Aromatase binding | + | 0.6315 | 63.15% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.7525 | 75.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 99.51% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 97.30% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.36% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.31% | 96.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.28% | 80.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.83% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.79% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.09% | 89.62% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 85.87% | 96.86% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 83.30% | 83.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.22% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.31% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.85% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.18% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44419312 |
| LOTUS | LTS0036058 |
| wikiData | Q105282406 |