Herbacetin 8-rutinoside
| Internal ID | ddf18663-bcd8-4d90-9f0d-84d9b638a4bd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-8-O-glycosides |
| IUPAC Name | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O16/c1-8-15(31)18(34)21(37)26(40-8)39-7-13-16(32)19(35)22(38)27(41-13)43-24-12(30)6-11(29)14-17(33)20(36)23(42-25(14)24)9-2-4-10(28)5-3-9/h2-6,8,13,15-16,18-19,21-22,26-32,34-38H,7H2,1H3/t8?,13-,15-,16+,18-,19?,21?,22?,26+,27-/m0/s1 |
| InChI Key | WLDJEBUQUVPSJK-SWYYVOQXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O16 |
| Molecular Weight | 610.50 g/mol |
| Exact Mass | 610.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.69 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| LMPK12113128 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5564 | 55.64% |
| Caco-2 | - | 0.9215 | 92.15% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7477 | 74.77% |
| OATP2B1 inhibitior | - | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8479 | 84.79% |
| P-glycoprotein inhibitior | - | 0.6411 | 64.11% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6255 | 62.55% |
| CYP2C9 substrate | - | 0.7354 | 73.54% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8673 | 86.73% |
| CYP2C8 inhibition | + | 0.7692 | 76.92% |
| CYP inhibitory promiscuity | - | 0.6787 | 67.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.8089 | 80.89% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7175 | 71.75% |
| Micronuclear | + | 0.7192 | 71.92% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.9325 | 93.25% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9139 | 91.39% |
| Acute Oral Toxicity (c) | III | 0.5971 | 59.71% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.5923 | 59.23% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.5897 | 58.97% |
| Aromatase binding | + | 0.6381 | 63.81% |
| PPAR gamma | + | 0.7213 | 72.13% |
| Honey bee toxicity | - | 0.7822 | 78.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.8993 | 89.93% |
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 | 97.41% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.41% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.00% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.33% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.65% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.52% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.22% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.65% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.60% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.93% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.42% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.72% | 98.35% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.70% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.15% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.71% | 95.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259944 |
| LOTUS | LTS0129624 |
| wikiData | Q105307897 |