calycosin-7-O-beta-D-glucuronide
| Internal ID | 4478b58c-0dea-4931-acd1-24ba1461988b |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O11/c1-30-14-5-2-9(6-13(14)23)12-8-31-15-7-10(3-4-11(15)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | PTHMLNIQOFQYSP-SXFAUFNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O11 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7483 | 74.83% |
| Caco-2 | - | 0.8894 | 88.94% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 0.5407 | 54.07% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9857 | 98.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5865 | 58.65% |
| P-glycoprotein inhibitior | - | 0.6045 | 60.45% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.7674 | 76.74% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8511 | 85.11% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.6411 | 64.11% |
| CYP2C8 inhibition | + | 0.8148 | 81.48% |
| CYP inhibitory promiscuity | - | 0.7677 | 76.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5903 | 59.03% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9018 | 90.18% |
| Skin irritation | - | 0.6835 | 68.35% |
| Skin corrosion | - | 0.9231 | 92.31% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6048 | 60.48% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7367 | 73.67% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.7019 | 70.19% |
| Thyroid receptor binding | - | 0.4919 | 49.19% |
| Glucocorticoid receptor binding | + | 0.7003 | 70.03% |
| Aromatase binding | - | 0.5823 | 58.23% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 | 98.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.95% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.83% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.68% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.26% | 99.15% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.91% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.59% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.27% | 95.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.94% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.91% | 90.71% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 86.35% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.22% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.22% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.96% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.37% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.71% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.20% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.96% | 95.53% |
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