CID 139584525
| Internal ID | df0a885a-855d-4e1d-840f-2ad951a3df9a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-hydroxy-6-[2-oxo-18-[(2S,3S,4S,5R)-2,3,4,6-tetrahydroxy-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxynonadecyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O16/c1-23(52-37(51)34(47)32(45)30(43)27(21-39)53-38-35(48)33(46)31(44)28(22-40)54-38)16-13-11-9-7-5-3-2-4-6-8-10-12-14-18-25(41)20-24-17-15-19-26(42)29(24)36(49)50/h15,17,19,23,27-28,30-35,38-40,42-48H,2-14,16,18,20-22H2,1H3,(H,49,50)/t23?,27-,28?,30-,31-,32+,33?,34+,35?,38-/m1/s1 |
| InChI Key | YPQGBEJNOXYMSC-HLPDWPFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H62O16 |
| Molecular Weight | 774.90 g/mol |
| Exact Mass | 774.40378589 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 28 |
| SCHEMBL30493031 |
| CHEBI:202347 |
| 2-hydroxy-6-[2-oxo-18-[(2S,3S,4S,5R)-2,3,4,6-tetrahydroxy-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]oxynonadecyl]benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6384 | 63.84% |
| Caco-2 | - | 0.8626 | 86.26% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8681 | 86.81% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.8877 | 88.77% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein substrate | + | 0.5219 | 52.19% |
| CYP3A4 substrate | + | 0.6634 | 66.34% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6915 | 69.15% |
| CYP2C9 inhibition | - | 0.7885 | 78.85% |
| CYP2C19 inhibition | - | 0.7219 | 72.19% |
| CYP2D6 inhibition | - | 0.9165 | 91.65% |
| CYP1A2 inhibition | - | 0.6517 | 65.17% |
| CYP2C8 inhibition | + | 0.5620 | 56.20% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7329 | 73.29% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7927 | 79.27% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7194 | 71.94% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7198 | 71.98% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5508 | 55.08% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.7899 | 78.99% |
| Androgen receptor binding | + | 0.5757 | 57.57% |
| Thyroid receptor binding | - | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | + | 0.6353 | 63.53% |
| Aromatase binding | + | 0.6846 | 68.46% |
| PPAR gamma | + | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.7849 | 78.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7276 | 72.76% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 | 98.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.37% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.68% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.49% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.07% | 94.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.98% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.50% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.78% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.80% | 94.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.20% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.11% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.82% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.76% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.38% | 100.00% |
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 | 139584525 |
| LOTUS | LTS0021065 |
| wikiData | Q77370800 |