Parmoether B
| Internal ID | 6200a431-b45c-4c2b-9cbf-71c89d4db7eb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | methyl 3-formyl-5-[[3-(2-formyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl]methyl]-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H26O12/c1-11-6-19(32)16(9-29)26(20(11)27(36)38-4)40-25-12(2)7-18(31)15(24(25)35)8-14-13(3)21(28(37)39-5)23(34)17(10-30)22(14)33/h6-7,9-10,31-35H,8H2,1-5H3 |
| InChI Key | VCWYZYQDIITMFM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26O12 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| methyl 3-formyl-5-((3-(2-formyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl)methyl)-2,4-dihydroxy-6-methylbenzoate |
| methyl 3-formyl-5-[[3-(2-formyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl]methyl]-2,4-dihydroxy-6-methylbenzoate |
| RefChem:170094 |
| CHEBI:218179 |
| methyl 3-ormyl-5-[[3-(2-ormyl-3-hydroxy-6-methoxycarbonyl-5-methylphenoxy)-2,6-dihydroxy-4-methylphenyl]methyl]-2,4-dihydroxy-6-methylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9439 | 94.39% |
| Caco-2 | - | 0.7760 | 77.60% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7026 | 70.26% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.7506 | 75.06% |
| OATP1B3 inhibitior | - | 0.4695 | 46.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | + | 0.7658 | 76.58% |
| P-glycoprotein substrate | - | 0.6880 | 68.80% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.6087 | 60.87% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.9026 | 90.26% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | - | 0.7564 | 75.64% |
| CYP2C8 inhibition | + | 0.7839 | 78.39% |
| CYP inhibitory promiscuity | - | 0.7962 | 79.62% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8054 | 80.54% |
| Carcinogenicity (trinary) | Non-required | 0.7574 | 75.74% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.7994 | 79.94% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7291 | 72.91% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | - | 0.5381 | 53.81% |
| skin sensitisation | - | 0.9082 | 90.82% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8355 | 83.55% |
| Acute Oral Toxicity (c) | III | 0.5536 | 55.36% |
| Estrogen receptor binding | + | 0.8798 | 87.98% |
| Androgen receptor binding | + | 0.5535 | 55.35% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7493 | 74.93% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.6570 | 65.70% |
| Honey bee toxicity | - | 0.8667 | 86.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 98.59% | 98.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.80% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.59% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.99% | 96.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.04% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.62% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.51% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.66% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.82% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.48% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.43% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.17% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.32% | 97.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132553224 |
| LOTUS | LTS0089556 |
| wikiData | Q77566216 |