Chloromonilinic acid B
| Internal ID | 99c395e2-a72e-41af-99c5-fb121b797b74 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (E)-3-chloro-3-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-7-methyl-4-oxochromen-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=C2C(=C1)OC(=C(C2=O)CC(=O)OC)C(=CC(=O)O)Cl)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1)OC(=C(C2=O)CC(=O)OC)/C(=C\C(=O)O)/Cl)O |
| InChI | InChI=1S/C16H13ClO7/c1-7-3-10(18)14-11(4-7)24-16(9(17)6-12(19)20)8(15(14)22)5-13(21)23-2/h3-4,6,18H,5H2,1-2H3,(H,19,20)/b9-6+ |
| InChI Key | OIGIYRMZWBAKKC-RMKNXTFCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H13ClO7 |
| Molecular Weight | 352.72 g/mol |
| Exact Mass | 352.0349804 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 121927-79-5 |
| (E)-3-chloro-3-[5-hydroxy-3-(2-methoxy-2-oxoethyl)-7-methyl-4-oxochromen-2-yl]prop-2-enoic acid |
| AKOS040736139 |
| BS-1560 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.7549 | 75.49% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6511 | 65.11% |
| OATP2B1 inhibitior | - | 0.7074 | 70.74% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein inhibitior | - | 0.8228 | 82.28% |
| P-glycoprotein substrate | - | 0.7900 | 79.00% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | + | 0.6335 | 63.35% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8043 | 80.43% |
| CYP2C9 inhibition | - | 0.5712 | 57.12% |
| CYP2C19 inhibition | + | 0.5675 | 56.75% |
| CYP2D6 inhibition | - | 0.7885 | 78.85% |
| CYP1A2 inhibition | - | 0.5493 | 54.93% |
| CYP2C8 inhibition | + | 0.5697 | 56.97% |
| CYP inhibitory promiscuity | + | 0.6469 | 64.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8193 | 81.93% |
| Carcinogenicity (trinary) | Non-required | 0.4670 | 46.70% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.6911 | 69.11% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5511 | 55.11% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.8548 | 85.48% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | II | 0.4190 | 41.90% |
| Estrogen receptor binding | + | 0.6813 | 68.13% |
| Androgen receptor binding | + | 0.8167 | 81.67% |
| Thyroid receptor binding | - | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.7634 | 76.34% |
| Aromatase binding | + | 0.5401 | 54.01% |
| PPAR gamma | + | 0.8590 | 85.90% |
| Honey bee toxicity | - | 0.8774 | 87.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 98.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.95% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.43% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.47% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.40% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.28% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.59% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.44% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.79% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.28% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.95% | 86.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.69% | 91.19% |
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 | 38353702 |
| LOTUS | LTS0063405 |
| wikiData | Q105192502 |