Microsphaerol
| Internal ID | 3523e6d0-4d1f-4bc0-a0c4-198c8f2b79d0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol |
| SMILES (Canonical) | CC1=C(C(=CC=C1)Cl)OC2=C(C(=C(C(=C2C)C)OC3=C(C(=C(C(=C3)O)O)OC)Cl)Cl)C |
| SMILES (Isomeric) | CC1=C(C(=CC=C1)Cl)OC2=C(C(=C(C(=C2C)C)OC3=C(C(=C(C(=C3)O)O)OC)Cl)Cl)C |
| InChI | InChI=1S/C23H21Cl3O5/c1-10-7-6-8-14(24)20(10)31-21-11(2)12(3)22(17(25)13(21)4)30-16-9-15(27)19(28)23(29-5)18(16)26/h6-9,27-28H,1-5H3 |
| InChI Key | NEHFAEVGPMAOKI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H21Cl3O5 |
| Molecular Weight | 483.80 g/mol |
| Exact Mass | 482.045457 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 4-chloro-5-(2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy)-3-methoxybenzene-1,2-diol |
| 4-chloro-5-[2-chloro-4-(2-chloro-6-methylphenoxy)-3,5,6-trimethylphenoxy]-3-methoxybenzene-1,2-diol |
| RefChem:158777 |
| CHEBI:211116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9722 | 97.22% |
| Caco-2 | + | 0.5298 | 52.98% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8257 | 82.57% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.8905 | 89.05% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein substrate | - | 0.8308 | 83.08% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.7146 | 71.46% |
| CYP3A4 inhibition | - | 0.8875 | 88.75% |
| CYP2C9 inhibition | - | 0.7755 | 77.55% |
| CYP2C19 inhibition | + | 0.5251 | 52.51% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | + | 0.6328 | 63.28% |
| CYP2C8 inhibition | + | 0.8015 | 80.15% |
| CYP inhibitory promiscuity | + | 0.5719 | 57.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6857 | 68.57% |
| Carcinogenicity (trinary) | Non-required | 0.5664 | 56.64% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.8445 | 84.45% |
| Skin irritation | - | 0.7046 | 70.46% |
| Skin corrosion | - | 0.9055 | 90.55% |
| Ames mutagenesis | - | 0.7378 | 73.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7861 | 78.61% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7416 | 74.16% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7459 | 74.59% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | + | 0.9187 | 91.87% |
| Androgen receptor binding | + | 0.5670 | 56.70% |
| Thyroid receptor binding | + | 0.8396 | 83.96% |
| Glucocorticoid receptor binding | + | 0.7944 | 79.44% |
| Aromatase binding | + | 0.6950 | 69.50% |
| PPAR gamma | + | 0.8693 | 86.93% |
| Honey bee toxicity | - | 0.9648 | 96.48% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.8248 | 82.48% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 97.20% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.86% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.76% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.43% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.07% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.35% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.90% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.51% | 89.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 88.34% | 91.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.06% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.95% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.29% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.88% | 95.50% |
| CHEMBL2104 | Q99571 | P2X purinoceptor 4 | 83.11% | 97.50% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 82.36% | 91.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.57% | 98.95% |
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 | 139587066 |
| LOTUS | LTS0262543 |
| wikiData | Q77520662 |