Robustaside F
| Internal ID | d5f7f35c-7cad-4a66-9d54-e6761b54944a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-[(Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/b13-3-,14-4-/t26-,29-,30+,31-,32-/m1/s1 |
| InChI Key | VZMAYTGBKKDAOI-KNPJAZBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H32O13 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| CHEBI:70144 |
| CHEMBL1669713 |
| DTXSID901117986 |
| Q27138484 |
| 1262142-67-5 |
| 4-hydroxyphenyl 2,6-bis-O-[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside |
| beta-D-Glucopyranoside, 4-hydroxyphenyl, 2,6-bis[(2Z)-3-(2-hydroxy-5-methoxyphenyl)-2-propenoate] |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5537 | 55.37% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7721 | 77.21% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8951 | 89.51% |
| P-glycoprotein inhibitior | + | 0.7697 | 76.97% |
| P-glycoprotein substrate | - | 0.7966 | 79.66% |
| CYP3A4 substrate | + | 0.6272 | 62.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8583 | 85.83% |
| CYP3A4 inhibition | - | 0.8003 | 80.03% |
| CYP2C9 inhibition | - | 0.6663 | 66.63% |
| CYP2C19 inhibition | - | 0.6920 | 69.20% |
| CYP2D6 inhibition | - | 0.8611 | 86.11% |
| CYP1A2 inhibition | - | 0.7172 | 71.72% |
| CYP2C8 inhibition | + | 0.6282 | 62.82% |
| CYP inhibitory promiscuity | - | 0.7646 | 76.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7363 | 73.63% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | - | 0.8609 | 86.09% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6867 | 68.67% |
| Micronuclear | + | 0.6666 | 66.66% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8848 | 88.48% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9382 | 93.82% |
| Acute Oral Toxicity (c) | III | 0.6939 | 69.39% |
| Estrogen receptor binding | + | 0.7377 | 73.77% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | + | 0.6279 | 62.79% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | - | 0.5168 | 51.68% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.8187 | 81.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.08% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.97% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.03% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.95% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.72% | 95.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.58% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.32% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.12% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.70% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.07% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.06% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.70% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.42% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.66% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.37% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.81% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.27% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 50994837 |
| LOTUS | LTS0005540 |
| wikiData | Q27138484 |