[(2S)-3-[(2S,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate
| Internal ID | 0e1489b8-e303-4b38-bb4f-38d971068cf7 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols |
| IUPAC Name | [(2S)-3-[(2S,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H87NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-45,49-51H,3-37,46H2,1-2H3/t38-,39?,42-,43+,44?,45+/m1/s1 |
| InChI Key | KJILUUUMZVFMFK-URJLAYKSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H87NO9 |
| Molecular Weight | 786.20 g/mol |
| Exact Mass | 785.63808335 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 14.40 |
| Atomic LogP (AlogP) | 9.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
![2D Structure of [(2S)-3-[(2S,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c49287a0-8588-11ee-974a-175183f9ab0e.jpg "2D Structure of [(2S)-3-[(2S,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-octadecanoyloxypropyl] octadecanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9110 | 91.10% |
| Caco-2 | - | 0.8431 | 84.31% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6960 | 69.60% |
| OATP2B1 inhibitior | - | 0.5634 | 56.34% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5658 | 56.58% |
| P-glycoprotein inhibitior | + | 0.6832 | 68.32% |
| P-glycoprotein substrate | - | 0.7139 | 71.39% |
| CYP3A4 substrate | + | 0.5724 | 57.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | - | 0.7770 | 77.70% |
| CYP2C9 inhibition | - | 0.9008 | 90.08% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.8671 | 86.71% |
| CYP1A2 inhibition | - | 0.8253 | 82.53% |
| CYP2C8 inhibition | - | 0.6873 | 68.73% |
| CYP inhibitory promiscuity | - | 0.9548 | 95.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8637 | 86.37% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6478 | 64.78% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6566 | 65.66% |
| Acute Oral Toxicity (c) | III | 0.6616 | 66.16% |
| Estrogen receptor binding | + | 0.7295 | 72.95% |
| Androgen receptor binding | - | 0.7255 | 72.55% |
| Thyroid receptor binding | - | 0.6076 | 60.76% |
| Glucocorticoid receptor binding | - | 0.6299 | 62.99% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.5693 | 56.93% |
| Honey bee toxicity | - | 0.9024 | 90.24% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.4671 | 46.71% |
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 | 98.07% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.89% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.63% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.61% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.72% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.66% | 85.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.49% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.57% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.02% | 97.29% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.70% | 83.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.60% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.83% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.10% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.77% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.62% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.31% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.96% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.52% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.37% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.13% | 94.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.70% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.45% | 97.79% |
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 | 163188129 |
| LOTUS | LTS0044679 |
| wikiData | Q105141848 |