Kankanose
| Internal ID | 94639138-fa30-4e10-ada7-b4cbce7fce73 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4R,5R,6R)-5,6-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C28H40O18/c1-10-18(33)21(36)20(35)15(43-10)8-41-26-24(39)27(40)44-16(9-42-28-23(38)22(37)19(34)14(7-29)45-28)25(26)46-17(32)5-3-11-2-4-12(30)13(31)6-11/h2-6,10,14-16,18-31,33-40H,7-9H2,1H3/b5-3+/t10-,14+,15-,16+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+/m0/s1 |
| InChI Key | KNOFCZGZWCPZEU-QTPUSYSKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O18 |
| Molecular Weight | 664.60 g/mol |
| Exact Mass | 664.22146442 g/mol |
| Topological Polar Surface Area (TPSA) | 295.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -4.83 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 10 |
| CHEMBL590293 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7444 | 74.44% |
| Caco-2 | - | 0.9059 | 90.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6929 | 69.29% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein inhibitior | - | 0.6366 | 63.66% |
| P-glycoprotein substrate | - | 0.7445 | 74.45% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.8746 | 87.46% |
| CYP2C19 inhibition | - | 0.9011 | 90.11% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.8993 | 89.93% |
| CYP2C8 inhibition | + | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | - | 0.6149 | 61.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6703 | 67.03% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9234 | 92.34% |
| Skin irritation | - | 0.8318 | 83.18% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7207 | 72.07% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.9375 | 93.75% |
| skin sensitisation | - | 0.7901 | 79.01% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9263 | 92.63% |
| Acute Oral Toxicity (c) | III | 0.7337 | 73.37% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | - | 0.6597 | 65.97% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5352 | 53.52% |
| Aromatase binding | + | 0.5379 | 53.79% |
| PPAR gamma | + | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.7861 | 78.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5455 | 54.55% |
| Fish aquatic toxicity | + | 0.7653 | 76.53% |
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 | 99.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.19% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.08% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.02% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.00% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.80% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.29% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.17% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.15% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.78% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.77% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.40% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.92% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.63% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.20% | 96.95% |
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 | 46228757 |
| LOTUS | LTS0170804 |
| wikiData | Q105143489 |