Chloromycorrhizinol A
| Internal ID | 031b986d-46c8-4cfb-8325-1dc292e64afc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro[3,2-h]chromene-5,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14Cl2O4/c1-5-9(15)8-10(16)11(18)6-4-7(17)14(2,3)20-12(6)13(8)19-5/h7,17-18H,4H2,1-3H3 |
| InChI Key | UNADTNZSDVWGIK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H14Cl2O4 |
| Molecular Weight | 317.20 g/mol |
| Exact Mass | 316.0269143 g/mol |
| Topological Polar Surface Area (TPSA) | 62.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro(3,2-h)chromene-5,7-diol |
| 3,4-dichloro-2,8,8-trimethyl-6,7-dihydrofuro[3,2-h]chromene-5,7-diol |
| RefChem:125454 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.5425 | 54.25% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6011 | 60.11% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8833 | 88.33% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7666 | 76.66% |
| P-glycoprotein inhibitior | - | 0.8905 | 89.05% |
| P-glycoprotein substrate | - | 0.8101 | 81.01% |
| CYP3A4 substrate | + | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.5848 | 58.48% |
| CYP2D6 substrate | + | 0.3893 | 38.93% |
| CYP3A4 inhibition | - | 0.9619 | 96.19% |
| CYP2C9 inhibition | - | 0.7588 | 75.88% |
| CYP2C19 inhibition | - | 0.7441 | 74.41% |
| CYP2D6 inhibition | - | 0.8737 | 87.37% |
| CYP1A2 inhibition | - | 0.7014 | 70.14% |
| CYP2C8 inhibition | + | 0.5553 | 55.53% |
| CYP inhibitory promiscuity | - | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Danger | 0.4857 | 48.57% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7113 | 71.13% |
| Skin irritation | - | 0.7171 | 71.71% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4745 | 47.45% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7739 | 77.39% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5717 | 57.17% |
| Acute Oral Toxicity (c) | III | 0.4693 | 46.93% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.5527 | 55.27% |
| Thyroid receptor binding | + | 0.7049 | 70.49% |
| Glucocorticoid receptor binding | + | 0.8932 | 89.32% |
| Aromatase binding | - | 0.5846 | 58.46% |
| PPAR gamma | + | 0.8651 | 86.51% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 99.18% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.34% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.11% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.27% | 85.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.72% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.05% | 86.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.53% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10471056 |
| LOTUS | LTS0173102 |
| wikiData | Q77383422 |