Chrysine C
| Internal ID | 0da1bd52-2f48-4695-a3d4-d082207b39d0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 3-chloro-2-(2,4-dimethoxy-6-methoxycarbonylphenoxy)-6-hydroxy-4-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1Cl)OC2=C(C=C(C=C2OC)OC)C(=O)OC)C(=O)OC)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1Cl)OC2=C(C=C(C=C2OC)OC)C(=O)OC)C(=O)OC)O |
| InChI | InChI=1S/C19H19ClO8/c1-9-6-12(21)14(19(23)27-5)17(15(9)20)28-16-11(18(22)26-4)7-10(24-2)8-13(16)25-3/h6-8,21H,1-5H3 |
| InChI Key | UTPNSTPDOKWLNK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H19ClO8 |
| Molecular Weight | 410.80 g/mol |
| Exact Mass | 410.0768453 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| methyl 3-chloro-2-(2,4-dimethoxy-6-methoxycarbonylphenoxy)-6-hydroxy-4-methylbenzoate |
| Methyl 3-chloro-2-(2,4-dimethoxy-6-(methoxycarbonyl)phenoxy)-6-hydroxy-4-methylbenzoic acid |
| Methyl 3-chloro-2-[2,4-dimethoxy-6-(methoxycarbonyl)phenoxy]-6-hydroxy-4-methylbenzoic acid |
| RefChem:125977 |
| SCHEMBL30326828 |
| CHEBI:217321 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8568 | 85.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9013 | 90.13% |
| OATP1B3 inhibitior | - | 0.2677 | 26.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7732 | 77.32% |
| P-glycoprotein inhibitior | - | 0.4376 | 43.76% |
| P-glycoprotein substrate | - | 0.8644 | 86.44% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.8162 | 81.62% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.9187 | 91.87% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.7404 | 74.04% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | + | 0.5255 | 52.55% |
| CYP2C8 inhibition | + | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6157 | 61.57% |
| Carcinogenicity (trinary) | Danger | 0.4557 | 45.57% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.5672 | 56.72% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4860 | 48.60% |
| Micronuclear | + | 0.5981 | 59.81% |
| Hepatotoxicity | + | 0.7523 | 75.23% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | + | 0.8960 | 89.60% |
| Androgen receptor binding | - | 0.5722 | 57.22% |
| Thyroid receptor binding | + | 0.6575 | 65.75% |
| Glucocorticoid receptor binding | + | 0.7535 | 75.35% |
| Aromatase binding | + | 0.5463 | 54.63% |
| PPAR gamma | + | 0.7985 | 79.85% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7634 | 76.34% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.64% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.36% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.94% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.38% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.23% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.78% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.53% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.08% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.67% | 94.42% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.23% | 91.00% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 85.08% | 95.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL3194 | P02766 | Transthyretin | 80.82% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.73% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.09% | 96.95% |
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 | 146684276 |
| LOTUS | LTS0016939 |
| wikiData | Q105278974 |