7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | 0190b662-2b00-49bf-b059-b6f819a93b69 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C19H24O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,8,12,15-17,19-22,24-26H,4,6H2,1-2H3/t8-,12+,15+,16-,17+,19-/m0/s1 |
| InChI Key | AGFQQUGEUMRHOC-GVAGTRIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O9 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/486aff90-86c5-11ee-9ee9-0f4e8cc63f2a.jpg "2D Structure of 7-hydroxy-2-[(2S)-2-hydroxypropyl]-5-methyl-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7661 | 76.61% |
| Caco-2 | - | 0.7874 | 78.74% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8893 | 88.93% |
| P-glycoprotein inhibitior | - | 0.7981 | 79.81% |
| P-glycoprotein substrate | - | 0.8053 | 80.53% |
| CYP3A4 substrate | + | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.7622 | 76.22% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.9384 | 93.84% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.7793 | 77.93% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.8994 | 89.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7142 | 71.42% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | - | 0.8098 | 80.98% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.5918 | 59.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4771 | 47.71% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.7574 | 75.74% |
| skin sensitisation | - | 0.8866 | 88.66% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7879 | 78.79% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6079 | 60.79% |
| PPAR gamma | + | 0.5769 | 57.69% |
| Honey bee toxicity | - | 0.8600 | 86.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8101 | 81.01% |
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 | 98.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.80% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.42% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.08% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.61% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.57% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.56% | 83.82% |
| PubChem | 101602076 |
| LOTUS | LTS0268777 |
| wikiData | Q104911739 |