(2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | b695d5e0-e9cd-47da-858b-fef2248b86a2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C2C(=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)C)OC4C(C(C(C(O4)CO)O)O)O)C(CC(O2)C5=CC=C(C=C5)OC)O |
| SMILES (Isomeric) | CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@H](C[C@H](O2)C5=CC=C(C=C5)OC)O |
| InChI | InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17-,18-,20-,21-,22+,23+,24-,25-,29+,30+/m1/s1 |
| InChI Key | WZHCAAJIMBUYAS-HSKOKGOGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O15 |
| Molecular Weight | 640.60 g/mol |
| Exact Mass | 640.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.77 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b3d3f040-8093-11ee-86c9-9b1e97d74473.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5809 | 58.09% |
| Caco-2 | - | 0.8646 | 86.46% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4516 | 45.16% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4879 | 48.79% |
| P-glycoprotein inhibitior | - | 0.4835 | 48.35% |
| P-glycoprotein substrate | - | 0.8128 | 81.28% |
| CYP3A4 substrate | + | 0.6197 | 61.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.9700 | 97.00% |
| CYP2C9 inhibition | - | 0.9460 | 94.60% |
| CYP2C19 inhibition | - | 0.9331 | 93.31% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.9204 | 92.04% |
| CYP2C8 inhibition | - | 0.6123 | 61.23% |
| CYP inhibitory promiscuity | - | 0.8562 | 85.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6501 | 65.01% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9188 | 91.88% |
| Skin irritation | - | 0.8451 | 84.51% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | + | 0.5063 | 50.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8649 | 86.49% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9256 | 92.56% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8664 | 86.64% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.5987 | 59.87% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.5748 | 57.48% |
| Aromatase binding | + | 0.6072 | 60.72% |
| PPAR gamma | + | 0.6444 | 64.44% |
| Honey bee toxicity | - | 0.8675 | 86.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4466 | 44.66% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.36% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.22% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.65% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.73% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.37% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.97% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.67% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.41% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44445355 |
| LOTUS | LTS0011560 |
| wikiData | Q105323148 |