(4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one
| Internal ID | 27742932-ce60-4751-bfee-7434a473e674 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one |
| SMILES (Canonical) | CC1C(=C)OC(=O)C2=C(C=C(C(=C12)C)OC)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C(=C)OC(=O)C2=C(C=C(C(=C12)C)OC)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| InChI | InChI=1S/C19H24O9/c1-7-9(3)26-18(24)14-11(5-10(25-4)8(2)13(7)14)27-19-17(23)16(22)15(21)12(6-20)28-19/h5,7,12,15-17,19-23H,3,6H2,1-2,4H3/t7-,12+,15+,16-,17+,19-/m1/s1 |
| InChI Key | KLHPROQIMDYZHD-DKABUQCUSA-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) | 135.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/64ebb3b0-8708-11ee-907b-332568a36303.jpg "2D Structure of (4S)-6-methoxy-4,5-dimethyl-3-methylidene-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-isochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6308 | 63.08% |
| Caco-2 | - | 0.8497 | 84.97% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5098 | 50.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5447 | 54.47% |
| P-glycoprotein inhibitior | - | 0.7166 | 71.66% |
| P-glycoprotein substrate | - | 0.8597 | 85.97% |
| CYP3A4 substrate | + | 0.5784 | 57.84% |
| CYP2C9 substrate | - | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | - | 0.8422 | 84.22% |
| CYP2C8 inhibition | - | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.6908 | 69.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7271 | 72.71% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9174 | 91.74% |
| Skin irritation | - | 0.7894 | 78.94% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.5218 | 52.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6075 | 60.75% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | - | 0.7323 | 73.23% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8595 | 85.95% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.6898 | 68.98% |
| Androgen receptor binding | + | 0.5461 | 54.61% |
| Thyroid receptor binding | + | 0.5466 | 54.66% |
| Glucocorticoid receptor binding | + | 0.6469 | 64.69% |
| Aromatase binding | + | 0.5304 | 53.04% |
| PPAR gamma | + | 0.6751 | 67.51% |
| Honey bee toxicity | - | 0.7893 | 78.93% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8867 | 88.67% |
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 | 95.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.44% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.91% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.77% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.40% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.57% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.27% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.25% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.06% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.77% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.05% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.70% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.74% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.33% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162961806 |
| LOTUS | LTS0045968 |
| wikiData | Q105142624 |