CID 85193656
| Internal ID | d9450424-a2c0-4218-8158-01926466c685 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H74O10/c1-5-30(3)23-19-15-11-7-9-13-17-21-25-34(42)46-28-32(29-47-39-37(45)36(44)38(49-39)33(41)27-40)48-35(43)26-22-18-14-10-8-12-16-20-24-31(4)6-2/h30-33,36-41,44-45H,5-29H2,1-4H3 |
| InChI Key | GZPDCJNFHUUZCL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H74O10 |
| Molecular Weight | 703.00 g/mol |
| Exact Mass | 702.52819855 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 7.15 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 32 |
| CHEBI:197900 |
| [3-[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5639 | 56.39% |
| Caco-2 | - | 0.8334 | 83.34% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7282 | 72.82% |
| OATP2B1 inhibitior | - | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8975 | 89.75% |
| P-glycoprotein inhibitior | + | 0.6664 | 66.64% |
| P-glycoprotein substrate | - | 0.5804 | 58.04% |
| CYP3A4 substrate | + | 0.6332 | 63.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.7684 | 76.84% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8039 | 80.39% |
| CYP2C8 inhibition | - | 0.7158 | 71.58% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7486 | 74.86% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8604 | 86.04% |
| Skin irritation | - | 0.6413 | 64.13% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5402 | 54.02% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.9381 | 93.81% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4928 | 49.28% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | + | 0.7566 | 75.66% |
| Androgen receptor binding | - | 0.6515 | 65.15% |
| Thyroid receptor binding | - | 0.6329 | 63.29% |
| Glucocorticoid receptor binding | - | 0.6972 | 69.72% |
| Aromatase binding | + | 0.5520 | 55.20% |
| PPAR gamma | + | 0.5608 | 56.08% |
| Honey bee toxicity | - | 0.8824 | 88.24% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5844 | 58.44% |
| Fish aquatic toxicity | + | 0.8310 | 83.10% |
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 | 98.17% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.54% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.40% | 92.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.35% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.73% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.58% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.03% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.91% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.77% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.65% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.57% | 82.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.54% | 83.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.30% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.08% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.71% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.68% | 85.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.10% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.59% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.43% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.26% | 98.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.83% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.12% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.01% | 98.75% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.80% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.25% | 91.19% |
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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| PubChem | 85193656 |
| LOTUS | LTS0115916 |
| wikiData | Q75056991 |