Natsudaidain 3-glucoside
| Internal ID | 2fa66fa5-210b-476e-90a5-628902cf0651 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC |
| InChI | InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3 |
| InChI Key | MSTIUVOQDAVXIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O14 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| CHEBI:191528 |
| 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5088 | 50.88% |
| Caco-2 | - | 0.7823 | 78.23% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6030 | 60.30% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6544 | 65.44% |
| P-glycoprotein inhibitior | + | 0.7077 | 70.77% |
| P-glycoprotein substrate | - | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8291 | 82.91% |
| CYP3A4 inhibition | - | 0.9371 | 93.71% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9518 | 95.18% |
| CYP1A2 inhibition | - | 0.9134 | 91.34% |
| CYP2C8 inhibition | + | 0.6348 | 63.48% |
| CYP inhibitory promiscuity | - | 0.7474 | 74.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7050 | 70.50% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.8406 | 84.06% |
| Skin corrosion | - | 0.9638 | 96.38% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6682 | 66.82% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9409 | 94.09% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7772 | 77.72% |
| Acute Oral Toxicity (c) | III | 0.6685 | 66.85% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.6555 | 65.55% |
| Thyroid receptor binding | + | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | + | 0.7291 | 72.91% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | + | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7149 | 71.49% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.94% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.77% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.73% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.82% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.54% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.56% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.01% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14375131 |
| LOTUS | LTS0245642 |
| wikiData | Q105171402 |