1,2-(8R,9R-epoxy-17E-octadecen-4,6-diynoyl)-3-(8R,9R-epoxy-heptadec-4,6,16-triynoyl)-sn-glycerol
| Internal ID | 3d2b0959-1c96-4345-a8d3-3cf022d50da1 |
| 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 7-[(2R,3R)-3-oct-7-ynyloxiran-2-yl]hepta-4,6-diynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H68O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)63-55(45-59-52(56)42-33-24-21-30-39-49-46(60-49)36-27-18-15-12-9-6-3)64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2/h3-5,46-51,55H,1-2,7-20,27-29,33-38,42-45H2/t46-,47-,48-,49-,50-,51-/m1/s1 |
| InChI Key | JYSJUGHVNRTIAI-MFGMJHDASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H68O9 |
| Molecular Weight | 873.10 g/mol |
| Exact Mass | 872.48633374 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 9.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 32 |
| Lycogaride C |
| LMGL03016884 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8705 | 87.05% |
| Caco-2 | - | 0.8472 | 84.72% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8464 | 84.64% |
| OATP2B1 inhibitior | - | 0.7129 | 71.29% |
| OATP1B1 inhibitior | + | 0.8720 | 87.20% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9844 | 98.44% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | - | 0.7322 | 73.22% |
| CYP3A4 substrate | + | 0.6494 | 64.94% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.6554 | 65.54% |
| CYP2C9 inhibition | - | 0.7609 | 76.09% |
| CYP2C19 inhibition | - | 0.7270 | 72.70% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.7136 | 71.36% |
| CYP2C8 inhibition | + | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.8249 | 82.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7571 | 75.71% |
| Carcinogenicity (trinary) | Non-required | 0.7212 | 72.12% |
| Eye corrosion | - | 0.7717 | 77.17% |
| Eye irritation | - | 0.8869 | 88.69% |
| Skin irritation | + | 0.5227 | 52.27% |
| Skin corrosion | - | 0.6948 | 69.48% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7484 | 74.84% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5610 | 56.10% |
| skin sensitisation | + | 0.5795 | 57.95% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6941 | 69.41% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4851 | 48.51% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.8270 | 82.70% |
| Androgen receptor binding | + | 0.5622 | 56.22% |
| Thyroid receptor binding | - | 0.5103 | 51.03% |
| Glucocorticoid receptor binding | + | 0.6250 | 62.50% |
| Aromatase binding | + | 0.6450 | 64.50% |
| PPAR gamma | + | 0.6897 | 68.97% |
| Honey bee toxicity | - | 0.6150 | 61.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6186 | 61.86% |
| Fish aquatic toxicity | + | 0.9308 | 93.08% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.89% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.96% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.75% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.12% | 91.19% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.16% | 89.34% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.66% | 94.73% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.75% | 97.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.70% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.89% | 92.50% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.21% | 95.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.64% | 92.95% |
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 | 137323894 |
| LOTUS | LTS0067389 |
| wikiData | Q105137187 |