10-O-[beta-D-(4-methoxyl-glucopyranosyl)]-4-O-methylalternariol
| Internal ID | 579d0699-ab95-471c-acca-b50ca432d5ca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7-hydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one |
| SMILES (Canonical) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC4C(C(C(C(O4)CO)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC)O)O |
| InChI | InChI=1S/C22H24O10/c1-9-4-11(30-22-19(26)18(25)20(29-3)15(8-23)32-22)7-14-16(9)12-5-10(28-2)6-13(24)17(12)21(27)31-14/h4-7,15,18-20,22-26H,8H2,1-3H3/t15-,18-,19-,20-,22?/m1/s1 |
| InChI Key | OORJLZQSVIQVMN-AFTBWCONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O10 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-O-[beta-D-(4-methoxyl-glucopyranosyl)]-4-O-methylalternariol](https://plantaedb.com/storage/docs/compounds/2023/11/10-o-beta-d-4-methoxyl-glucopyranosyl-4-o-methylalternariol.jpg "2D Structure of 10-O-[beta-D-(4-methoxyl-glucopyranosyl)]-4-O-methylalternariol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4703 | 47.03% |
| Caco-2 | - | 0.6950 | 69.50% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6982 | 69.82% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.9262 | 92.62% |
| OATP1B3 inhibitior | + | 0.8811 | 88.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6582 | 65.82% |
| P-glycoprotein inhibitior | - | 0.6292 | 62.92% |
| P-glycoprotein substrate | - | 0.6792 | 67.92% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 0.6469 | 64.69% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.9160 | 91.60% |
| CYP2C9 inhibition | - | 0.8854 | 88.54% |
| CYP2C19 inhibition | - | 0.8758 | 87.58% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.8129 | 81.29% |
| CYP2C8 inhibition | - | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.8417 | 84.17% |
| Skin corrosion | - | 0.9734 | 97.34% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4041 | 40.41% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9115 | 91.15% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8927 | 89.27% |
| Acute Oral Toxicity (c) | III | 0.6707 | 67.07% |
| Estrogen receptor binding | + | 0.7174 | 71.74% |
| Androgen receptor binding | + | 0.6105 | 61.05% |
| Thyroid receptor binding | + | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.6868 | 68.68% |
| Aromatase binding | + | 0.6425 | 64.25% |
| PPAR gamma | + | 0.6719 | 67.19% |
| Honey bee toxicity | - | 0.7434 | 74.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6797 | 67.97% |
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 | 99.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.71% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.33% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.97% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.17% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.72% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.30% | 96.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.97% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.13% | 91.49% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.27% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.43% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.21% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682110 |
| LOTUS | LTS0027523 |
| wikiData | Q105195557 |