(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
| Internal ID | 8468c80f-6271-4e61-8e81-4c4429a10c63 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-7,9,15,18-23,25-27H,8H2,1H3/t9-,15-,18-,19+,20+,21-/m0/s1 |
| InChI Key | LUCQSVLCPJUJRN-QHPBTUDUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O9 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ddf5cc0-801b-11ee-bda5-312d810ba3bd.jpg "2D Structure of (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6824 | 68.24% |
| Caco-2 | - | 0.8302 | 83.02% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.7206 | 72.06% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7200 | 72.00% |
| P-glycoprotein inhibitior | - | 0.7598 | 75.98% |
| P-glycoprotein substrate | - | 0.8217 | 82.17% |
| CYP3A4 substrate | + | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7058 | 70.58% |
| CYP2C9 inhibition | - | 0.7346 | 73.46% |
| CYP2C19 inhibition | - | 0.7984 | 79.84% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | - | 0.6207 | 62.07% |
| CYP2C8 inhibition | - | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.6477 | 64.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5639 | 56.39% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8508 | 85.08% |
| Skin irritation | - | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4926 | 49.26% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.9017 | 90.17% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5119 | 51.19% |
| Acute Oral Toxicity (c) | III | 0.4772 | 47.72% |
| Estrogen receptor binding | + | 0.6327 | 63.27% |
| Androgen receptor binding | - | 0.5462 | 54.62% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.6800 | 68.00% |
| Aromatase binding | + | 0.5848 | 58.48% |
| PPAR gamma | + | 0.7453 | 74.53% |
| Honey bee toxicity | - | 0.7738 | 77.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9011 | 90.11% |
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 | 99.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.26% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.01% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.46% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.39% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.96% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.90% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.52% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.55% | 94.80% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.12% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.83% | 96.21% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.82% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.23% | 94.45% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.07% | 95.78% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.54% | 85.00% |
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 | 162878372 |
| LOTUS | LTS0083195 |
| wikiData | Q105157327 |