(3R)-3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-3,4-dihydroisochromen-1-one
| Internal ID | e7cab6a2-f8e0-4105-ac52-e275abcce3fd |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | COC1=CC2=C(C(=C1)O)C(=O)OC(C2)CC(C(Cl)Cl)O |
| SMILES (Isomeric) | COC1=CC2=C(C(=C1)O)C(=O)O[C@H](C2)C[C@H](C(Cl)Cl)O |
| InChI | InChI=1S/C13H14Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2,4,8,10,12,16-17H,3,5H2,1H3/t8-,10-/m1/s1 |
| InChI Key | NPNMWGANXLAJPR-PSASIEDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14Cl2O5 |
| Molecular Weight | 321.15 g/mol |
| Exact Mass | 320.0218289 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r-3-2r-33-dichloro-2-hydroxypropyl-8-hydroxy-6-methoxy-34-dihydroisochromen-1-one.jpg "2D Structure of (3R)-3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9751 | 97.51% |
| Caco-2 | + | 0.6913 | 69.13% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5934 | 59.34% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7612 | 76.12% |
| P-glycoprotein inhibitior | - | 0.9207 | 92.07% |
| P-glycoprotein substrate | - | 0.8465 | 84.65% |
| CYP3A4 substrate | + | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.5638 | 56.38% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.6389 | 63.89% |
| CYP2C9 inhibition | - | 0.5448 | 54.48% |
| CYP2C19 inhibition | - | 0.6081 | 60.81% |
| CYP2D6 inhibition | - | 0.7154 | 71.54% |
| CYP1A2 inhibition | + | 0.6074 | 60.74% |
| CYP2C8 inhibition | - | 0.8035 | 80.35% |
| CYP inhibitory promiscuity | + | 0.5253 | 52.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7812 | 78.12% |
| Carcinogenicity (trinary) | Non-required | 0.4408 | 44.08% |
| Eye corrosion | - | 0.9451 | 94.51% |
| Eye irritation | - | 0.8775 | 87.75% |
| Skin irritation | - | 0.6915 | 69.15% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5830 | 58.30% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | I | 0.3802 | 38.02% |
| Estrogen receptor binding | - | 0.4843 | 48.43% |
| Androgen receptor binding | + | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.6648 | 66.48% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.5375 | 53.75% |
| PPAR gamma | + | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.7804 | 78.04% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7229 | 72.29% |
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 | 97.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.90% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.49% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.83% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.85% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.50% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.47% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.41% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.21% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.44% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.24% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.05% | 80.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163067641 |
| LOTUS | LTS0232558 |
| wikiData | Q105183175 |