Methylnissolin-3-O-glucoside
| Internal ID | 64cef1b5-57c1-45b2-83d5-2c5cff8ea084 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13-,16+,17+,18-,19+,20-,23+/m0/s1 |
| InChI Key | PCIXSTFFMHVOMF-PBGSHFJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O10 |
| Molecular Weight | 462.40 g/mol |
| Exact Mass | 462.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 94367-42-7 |
| (2S,3R,4S,5S,6R)-2-(((6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
| (6aR,11aR)-3-hydroxy-9,l0-diMethoxypterocarpan-7-O-beta-D-glucoside |
| MFCD29904540 |
| orb1301561 |
| HY-N2473R |
| (2S,3R,4S,5S,6R)-2-[[(6aR,11aR)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| HY-N2473 |
| AKOS030530364 |
| Methylnissolin-3-O-glucoside (Standard) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6007 | 60.07% |
| Caco-2 | - | 0.7781 | 77.81% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5674 | 56.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9710 | 97.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4948 | 49.48% |
| P-glycoprotein inhibitior | - | 0.5470 | 54.70% |
| P-glycoprotein substrate | - | 0.7008 | 70.08% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7727 | 77.27% |
| CYP3A4 inhibition | - | 0.8975 | 89.75% |
| CYP2C9 inhibition | - | 0.8571 | 85.71% |
| CYP2C19 inhibition | - | 0.7332 | 73.32% |
| CYP2D6 inhibition | - | 0.8646 | 86.46% |
| CYP1A2 inhibition | - | 0.8502 | 85.02% |
| CYP2C8 inhibition | + | 0.6056 | 60.56% |
| CYP inhibitory promiscuity | - | 0.5370 | 53.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9540 | 95.40% |
| Skin irritation | - | 0.8416 | 84.16% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7076 | 70.76% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.9052 | 90.52% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.7313 | 73.13% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | + | 0.5618 | 56.18% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | - | 0.5325 | 53.25% |
| Aromatase binding | - | 0.5815 | 58.15% |
| PPAR gamma | + | 0.6294 | 62.94% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.6499 | 64.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.80% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.62% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.38% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.12% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.94% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.77% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.08% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.09% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.16% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.08% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.40% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.22% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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