6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
| Internal ID | 5e110e96-1b9f-4368-9cb0-24b9db069195 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O14/c1-9-20(33)22(35)24(37)27(38-9)41-26-23(36)21(34)19(8-28)40-25(26)12-5-11-14(30)6-17(39-18(11)7-15(12)31)10-2-3-13(29)16(32)4-10/h2-7,9,19-29,31-37H,8H2,1H3 |
| InChI Key | YWNAZAJUDNEHMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.06 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/98b27700-7e91-11ee-9f24-c3ed335962d0.jpg "2D Structure of 6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.9285 | 92.85% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4629 | 46.29% |
| P-glycoprotein inhibitior | - | 0.7273 | 72.73% |
| P-glycoprotein substrate | - | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.6539 | 65.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.6529 | 65.29% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3683 | 36.83% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8938 | 89.38% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6894 | 68.94% |
| Thyroid receptor binding | + | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | + | 0.5670 | 56.70% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.7088 | 70.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 | 99.67% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.39% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.30% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.45% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.08% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.97% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.30% | 86.92% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.13% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.96% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.86% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.77% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.35% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162888485 |
| LOTUS | LTS0247211 |
| wikiData | Q105366962 |