5-Chloro-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | ae56f167-b664-4b49-8af5-8fad56c6c8d3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 5-chloro-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17ClO8/c1-5-2-6-10(14(21)22-5)7(18)3-8(11(6)16)23-15-13(20)12(19)9(4-17)24-15/h3,5,9,12-13,15,17-20H,2,4H2,1H3 |
| InChI Key | PJTWTEDKJNSLSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17ClO8 |
| Molecular Weight | 360.74 g/mol |
| Exact Mass | 360.0611952 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/a81d1770-84b6-11ee-8c5c-c91c02748c5e.jpg "2D Structure of 5-Chloro-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8234 | 82.34% |
| Caco-2 | - | 0.8306 | 83.06% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7947 | 79.47% |
| P-glycoprotein inhibitior | - | 0.8937 | 89.37% |
| P-glycoprotein substrate | - | 0.8669 | 86.69% |
| CYP3A4 substrate | + | 0.6021 | 60.21% |
| CYP2C9 substrate | - | 0.6216 | 62.16% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.8030 | 80.30% |
| CYP2C9 inhibition | - | 0.7225 | 72.25% |
| CYP2C19 inhibition | - | 0.7185 | 71.85% |
| CYP2D6 inhibition | - | 0.8385 | 83.85% |
| CYP1A2 inhibition | - | 0.7139 | 71.39% |
| CYP2C8 inhibition | - | 0.7605 | 76.05% |
| CYP inhibitory promiscuity | + | 0.5344 | 53.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8538 | 85.38% |
| Carcinogenicity (trinary) | Non-required | 0.4634 | 46.34% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9466 | 94.66% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7855 | 78.55% |
| Micronuclear | - | 0.5360 | 53.60% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5320 | 53.20% |
| Acute Oral Toxicity (c) | III | 0.5290 | 52.90% |
| Estrogen receptor binding | + | 0.7545 | 75.45% |
| Androgen receptor binding | + | 0.5300 | 53.00% |
| Thyroid receptor binding | - | 0.5243 | 52.43% |
| Glucocorticoid receptor binding | + | 0.6565 | 65.65% |
| Aromatase binding | + | 0.6845 | 68.45% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.8090 | 80.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 | 99.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.28% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.65% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.19% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.50% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.64% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.89% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.57% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.06% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.37% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
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 | 162816167 |
| LOTUS | LTS0090972 |
| wikiData | Q104194919 |