Hyperasid
| Internal ID | dafc8470-cb6f-49f1-ba1b-1e3b99ed5506 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 4-[5,7-dihydroxy-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-hydroxyphenolate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-] |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 |
| InChI Key | OVSQVDMCBVZWGM-DTGCRPNFSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19O12- |
| Molecular Weight | 463.40 g/mol |
| Exact Mass | 463.08765104 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -1.17 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| Hyperin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7430 | 74.30% |
| Caco-2 | - | 0.9010 | 90.10% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4850 | 48.50% |
| OATP2B1 inhibitior | + | 0.5930 | 59.30% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6488 | 64.88% |
| P-glycoprotein inhibitior | - | 0.6240 | 62.40% |
| P-glycoprotein substrate | - | 0.7443 | 74.43% |
| CYP3A4 substrate | + | 0.6187 | 61.87% |
| CYP2C9 substrate | - | 0.6496 | 64.96% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.9420 | 94.20% |
| CYP2C9 inhibition | - | 0.9279 | 92.79% |
| CYP2C19 inhibition | - | 0.9152 | 91.52% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8886 | 88.86% |
| CYP2C8 inhibition | + | 0.8558 | 85.58% |
| CYP inhibitory promiscuity | - | 0.8208 | 82.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7022 | 70.22% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.7321 | 73.21% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | - | 0.9091 | 90.91% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.4262 | 42.62% |
| Estrogen receptor binding | + | 0.7470 | 74.70% |
| Androgen receptor binding | + | 0.7633 | 76.33% |
| Thyroid receptor binding | - | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.7040 | 70.40% |
| Aromatase binding | + | 0.5913 | 59.13% |
| PPAR gamma | + | 0.7022 | 70.22% |
| Honey bee toxicity | - | 0.7515 | 75.15% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.8227 | 82.27% |
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 | 99.02% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.70% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.43% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.25% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.43% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 86.47% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.03% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.15% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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