5-hydroxyl-6-O-methylasperentin
| Internal ID | 490b556d-255e-4b3f-a170-ef2e404529f9 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-5,8-dihydroxy-6-methoxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-9-4-3-5-10(22-9)6-11-7-12-15(17(20)23-11)13(18)8-14(21-2)16(12)19/h8-11,18-19H,3-7H2,1-2H3/t9-,10+,11-/m0/s1 |
| InChI Key | UOABJMSKCCCLDH-AXFHLTTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8972 | 89.72% |
| Caco-2 | + | 0.6241 | 62.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7824 | 78.24% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.7867 | 78.67% |
| OATP1B3 inhibitior | - | 0.2436 | 24.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7254 | 72.54% |
| P-glycoprotein inhibitior | - | 0.7839 | 78.39% |
| P-glycoprotein substrate | - | 0.7293 | 72.93% |
| CYP3A4 substrate | + | 0.5948 | 59.48% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.7195 | 71.95% |
| CYP2D6 inhibition | - | 0.8626 | 86.26% |
| CYP1A2 inhibition | + | 0.6867 | 68.67% |
| CYP2C8 inhibition | - | 0.7495 | 74.95% |
| CYP inhibitory promiscuity | - | 0.8181 | 81.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7143 | 71.43% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8164 | 81.64% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6030 | 60.30% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8874 | 88.74% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4782 | 47.82% |
| Acute Oral Toxicity (c) | III | 0.3975 | 39.75% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | - | 0.5180 | 51.80% |
| Thyroid receptor binding | + | 0.5827 | 58.27% |
| Glucocorticoid receptor binding | + | 0.8326 | 83.26% |
| Aromatase binding | + | 0.6166 | 61.66% |
| PPAR gamma | + | 0.7743 | 77.43% |
| Honey bee toxicity | - | 0.8870 | 88.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 99.00% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.00% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.06% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.17% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.23% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.32% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.28% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.89% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.32% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
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 | 139584117 |
| LOTUS | LTS0045694 |
| wikiData | Q77279845 |