Cistantubuloside B1
| Internal ID | ba4584eb-cb2b-4b27-932b-2f9a8ab7128a |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H48O19/c1-16-26(42)29(45)28(44)23(52-16)14-50-34-32(48)36(49-11-10-18-4-8-20(39)21(40)12-18)54-24(15-51-35-31(47)30(46)27(43)22(13-37)53-35)33(34)55-25(41)9-5-17-2-6-19(38)7-3-17/h2-9,12,16,22-24,26-40,42-48H,10-11,13-15H2,1H3/b9-5+/t16-,22+,23-,24+,26-,27+,28-,29+,30-,31+,32+,33+,34+,35+,36+/m0/s1 |
| InChI Key | LYUXGWUGUULZMY-VQBKRXHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H48O19 |
| Molecular Weight | 784.80 g/mol |
| Exact Mass | 784.27897930 g/mol |
| Topological Polar Surface Area (TPSA) | 304.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.85 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 14 |
| CHEMBL590344 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7707 | 77.07% |
| Caco-2 | - | 0.9003 | 90.03% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8355 | 83.55% |
| P-glycoprotein inhibitior | - | 0.4511 | 45.11% |
| P-glycoprotein substrate | - | 0.5419 | 54.19% |
| CYP3A4 substrate | + | 0.6618 | 66.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9197 | 91.97% |
| CYP2C9 inhibition | - | 0.7441 | 74.41% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | + | 0.7637 | 76.37% |
| CYP inhibitory promiscuity | - | 0.6860 | 68.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6611 | 66.11% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.8236 | 82.36% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7414 | 74.14% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.9500 | 95.00% |
| skin sensitisation | - | 0.8343 | 83.43% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9159 | 91.59% |
| Acute Oral Toxicity (c) | III | 0.7685 | 76.85% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | - | 0.6871 | 68.71% |
| Thyroid receptor binding | - | 0.5097 | 50.97% |
| Glucocorticoid receptor binding | - | 0.4801 | 48.01% |
| Aromatase binding | + | 0.5456 | 54.56% |
| PPAR gamma | + | 0.6851 | 68.51% |
| Honey bee toxicity | - | 0.6824 | 68.24% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8094 | 80.94% |
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 | 99.39% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.59% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.24% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.10% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.95% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.51% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.18% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.23% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.59% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.18% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.05% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.35% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.41% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.03% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.94% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.61% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.22% | 94.45% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.79% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46228752 |
| LOTUS | LTS0217265 |
| wikiData | Q105159593 |