2-[(1R,2R)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | 3e9099df-c3a5-4dcd-88b7-08e877d7f664 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[(1R,2R)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O10/c1-7-4-10(28-3)14(20-18(27)17(26)16(25)12(6-21)30-20)19-13(7)9(23)5-11(29-19)15(24)8(2)22/h4-5,8,12,15-18,20-22,24-27H,6H2,1-3H3/t8-,12-,15-,16+,17+,18-,20+/m1/s1 |
| InChI Key | FSPXDGFYOBIWQF-YGVHHGDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O10 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,2R)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/95626ad0-8569-11ee-a7b3-337939cf1222.jpg "2D Structure of 2-[(1R,2R)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6460 | 64.60% |
| Caco-2 | - | 0.7282 | 72.82% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6176 | 61.76% |
| OATP2B1 inhibitior | - | 0.5696 | 56.96% |
| OATP1B1 inhibitior | + | 0.8670 | 86.70% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8469 | 84.69% |
| P-glycoprotein inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein substrate | - | 0.7492 | 74.92% |
| CYP3A4 substrate | + | 0.5556 | 55.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.8408 | 84.08% |
| CYP2C9 inhibition | - | 0.9080 | 90.80% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | - | 0.7821 | 78.21% |
| CYP inhibitory promiscuity | - | 0.6761 | 67.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | - | 0.8321 | 83.21% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | + | 0.5318 | 53.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5401 | 54.01% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9271 | 92.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7360 | 73.60% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | + | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | + | 0.5744 | 57.44% |
| PPAR gamma | + | 0.6435 | 64.35% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6418 | 64.18% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.18% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.42% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.36% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.14% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.26% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.24% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.95% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.26% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.45% | 97.36% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
| PubChem | 158129759 |
| LOTUS | LTS0045120 |
| wikiData | Q105000820 |