1,2-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-3-(hexadecanoyl)-sn-glycerol
| Internal ID | 4d5bcff5-6880-422f-b642-68500a2b66dc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | 2,2-bis[7-[(2R,3R)-3-non-8-enyloxiran-2-yl]hepta-4,6-diynoyloxy]ethyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC#CC#CC1C(O1)CCCCCCCC=C)OC(=O)CCC#CC#CC2C(O2)CCCCCCCC=C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC#CC#C[C@@H]1[C@H](O1)CCCCCCCC=C)OC(=O)CCC#CC#C[C@@H]2[C@H](O2)CCCCCCCC=C |
| InChI | InChI=1S/C54H80O8/c1-4-7-10-13-16-17-18-19-20-21-24-27-36-43-51(55)58-46-54(61-52(56)44-37-30-28-34-41-49-47(59-49)39-32-25-22-14-11-8-5-2)62-53(57)45-38-31-29-35-42-50-48(60-50)40-33-26-23-15-12-9-6-3/h5-6,47-50,54H,2-4,7-27,32-33,36-40,43-46H2,1H3/t47-,48-,49-,50-/m1/s1 |
| InChI Key | RHMBJXSRZFZMLJ-SGGCHTPCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H80O8 |
| Molecular Weight | 857.20 g/mol |
| Exact Mass | 856.58531951 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 16.50 |
| Atomic LogP (AlogP) | 12.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 38 |
| 1,2-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-3-(hexadecanoyl)sn-glycerol |
| Lycogaride B |
| LMGL03016883 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9443 | 94.43% |
| Caco-2 | - | 0.8459 | 84.59% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.7529 | 75.29% |
| P-glycoprotein substrate | - | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | + | 0.5152 | 51.52% |
| CYP2C9 inhibition | - | 0.7801 | 78.01% |
| CYP2C19 inhibition | - | 0.6134 | 61.34% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.6305 | 63.05% |
| CYP2C8 inhibition | + | 0.5847 | 58.47% |
| CYP inhibitory promiscuity | - | 0.7915 | 79.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6579 | 65.79% |
| Eye corrosion | - | 0.9176 | 91.76% |
| Eye irritation | - | 0.8845 | 88.45% |
| Skin irritation | + | 0.5832 | 58.32% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7105 | 71.05% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.6527 | 65.27% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5469 | 54.69% |
| Acute Oral Toxicity (c) | III | 0.7096 | 70.96% |
| Estrogen receptor binding | + | 0.8289 | 82.89% |
| Androgen receptor binding | + | 0.5625 | 56.25% |
| Thyroid receptor binding | - | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.6333 | 63.33% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.6564 | 65.64% |
| Honey bee toxicity | - | 0.7512 | 75.12% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8031 | 80.31% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.75% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.21% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.02% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.79% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.23% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.38% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.93% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.91% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.83% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.80% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.11% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.03% | 97.29% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.74% | 89.34% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.04% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.99% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.89% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.51% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.40% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.90% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.38% | 100.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.36% | 83.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.33% | 95.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.99% | 91.81% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.70% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.19% | 95.50% |
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 | 137323893 |
| LOTUS | LTS0024161 |
| wikiData | Q105236482 |