(2S)-5-hydroxy-7-methoxy-2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
| Internal ID | 7999c92b-0e0c-4500-91c8-53fd7aabb813 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | (2S)-5-hydroxy-7-methoxy-2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)C3CC(=O)C4=C(C=C(C=C4O3)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)OC)O)O)O)O |
| InChI | InChI=1S/C22H24O9/c1-10-19(25)20(26)21(27)22(29-10)30-12-5-3-11(4-6-12)16-9-15(24)18-14(23)7-13(28-2)8-17(18)31-16/h3-8,10,16,19-23,25-27H,9H2,1-2H3/t10-,16+,19-,20+,21+,22-/m1/s1 |
| InChI Key | PUWJAAZFHRQRJQ-OZBZPACESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O9 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-5-hydroxy-7-methoxy-2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/52632380-8425-11ee-b350-6ff84b916e75.jpg "2D Structure of (2S)-5-hydroxy-7-methoxy-2-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6429 | 64.29% |
| Caco-2 | - | 0.7789 | 77.89% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.6699 | 66.99% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5820 | 58.20% |
| P-glycoprotein inhibitior | - | 0.5488 | 54.88% |
| P-glycoprotein substrate | - | 0.8231 | 82.31% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.5830 | 58.30% |
| CYP2C9 inhibition | - | 0.8442 | 84.42% |
| CYP2C19 inhibition | - | 0.7969 | 79.69% |
| CYP2D6 inhibition | - | 0.7492 | 74.92% |
| CYP1A2 inhibition | - | 0.7415 | 74.15% |
| CYP2C8 inhibition | - | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.6193 | 61.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5780 | 57.80% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.7380 | 73.80% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4775 | 47.75% |
| Micronuclear | + | 0.8659 | 86.59% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9268 | 92.68% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.5201 | 52.01% |
| Estrogen receptor binding | + | 0.7298 | 72.98% |
| Androgen receptor binding | - | 0.5676 | 56.76% |
| Thyroid receptor binding | + | 0.5620 | 56.20% |
| Glucocorticoid receptor binding | + | 0.6097 | 60.97% |
| Aromatase binding | - | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7086 | 70.86% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8510 | 85.10% |
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 | 99.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.92% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.36% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.11% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.19% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.38% | 97.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.58% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.33% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.43% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.93% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.10% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.33% | 91.07% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.70% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.00% | 94.45% |
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 | 163006763 |
| LOTUS | LTS0145340 |
| wikiData | Q105215319 |