2-[(16R)-16-[(2S,3S,4S,5R)-2-acetyloxy-5-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid
| Internal ID | d6ad8978-8e01-4370-936b-12f5b6407673 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[(16R)-16-[(2S,3S,4S,5R)-2-acetyloxy-5-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H64O17/c1-24(18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-27-20-17-21-28(45)31(27)38(50)51)53-39(52)36(54-25(2)43)34(48)32(46)29(22-41)56-40-37(55-26(3)44)35(49)33(47)30(23-42)57-40/h17,20-21,24,29-30,32-37,40-42,45-49H,4-16,18-19,22-23H2,1-3H3,(H,50,51)/t24-,29-,30-,32-,33-,34+,35+,36+,37+,40-/m1/s1 |
| InChI Key | SANKFKFXZIBMQR-UUVDLOBISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H64O17 |
| Molecular Weight | 816.90 g/mol |
| Exact Mass | 816.41435057 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of 2-[(16R)-16-[(2S,3S,4S,5R)-2-acetyloxy-5-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5ed39450-8810-11ee-85a9-69131c69ecaf.jpg "2D Structure of 2-[(16R)-16-[(2S,3S,4S,5R)-2-acetyloxy-5-[(2S,3S,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,6-trihydroxyhexanoyl]oxyheptadecyl]-6-hydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6218 | 62.18% |
| Caco-2 | - | 0.8622 | 86.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8587 | 85.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.8422 | 84.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | + | 0.7277 | 72.77% |
| P-glycoprotein substrate | + | 0.5957 | 59.57% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.5928 | 59.28% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.7640 | 76.40% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | - | 0.6079 | 60.79% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9265 | 92.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7458 | 74.58% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9053 | 90.53% |
| Skin irritation | - | 0.8324 | 83.24% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6901 | 69.01% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4620 | 46.20% |
| Acute Oral Toxicity (c) | III | 0.6182 | 61.82% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.5961 | 59.61% |
| Thyroid receptor binding | - | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.6694 | 66.94% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | + | 0.6694 | 66.94% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7176 | 71.76% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.65% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.23% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.24% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.53% | 97.79% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.16% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.61% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.91% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.68% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.94% | 94.45% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.75% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 81.30% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.59% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.22% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.03% | 91.24% |
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 | 11765924 |
| LOTUS | LTS0171132 |
| wikiData | Q105248983 |