(5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
| Internal ID | b0e8461b-7767-456a-8882-c751d81d2bb8 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19ClO7/c1-25-12-5-3-8(6-10(12)20)2-4-9-7-11(21)13-15(22)17(24)16(23)14(19)18(13)26-9/h3,5-7,14-17,20,22-24H,2,4H2,1H3/t14-,15+,16-,17+/m1/s1 |
| InChI Key | VDGFKYPRROFDLY-TWMKSMIVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19ClO7 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/4650e3e0-2460-11ee-92f2-8d86b2010022.jpg "2D Structure of (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7665 | 76.65% |
| Caco-2 | - | 0.6981 | 69.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6123 | 61.23% |
| OATP2B1 inhibitior | - | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9607 | 96.07% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5734 | 57.34% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.6064 | 60.64% |
| CYP3A4 substrate | + | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | + | 0.5900 | 59.00% |
| CYP2C9 inhibition | - | 0.5347 | 53.47% |
| CYP2C19 inhibition | - | 0.5236 | 52.36% |
| CYP2D6 inhibition | - | 0.7009 | 70.09% |
| CYP1A2 inhibition | + | 0.6643 | 66.43% |
| CYP2C8 inhibition | + | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | + | 0.7073 | 70.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8668 | 86.68% |
| Carcinogenicity (trinary) | Non-required | 0.5082 | 50.82% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7356 | 73.56% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5252 | 52.52% |
| Micronuclear | + | 0.5066 | 50.66% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7626 | 76.26% |
| Acute Oral Toxicity (c) | III | 0.4786 | 47.86% |
| Estrogen receptor binding | + | 0.6530 | 65.30% |
| Androgen receptor binding | + | 0.6301 | 63.01% |
| Thyroid receptor binding | + | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.7154 | 71.54% |
| Aromatase binding | + | 0.5896 | 58.96% |
| PPAR gamma | + | 0.5798 | 57.98% |
| Honey bee toxicity | - | 0.7053 | 70.53% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5453 | 54.53% |
| Fish aquatic toxicity | + | 0.8244 | 82.44% |
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 | 95.27% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.28% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.18% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.57% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.88% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.29% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.02% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.07% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.01% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.50% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.35% | 93.99% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.40% | 94.73% |
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compound!
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