Bacilysocin
| Internal ID | 3161ce64-497b-45af-b7e0-2a9c95662784 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoglycerols > Lysophosphatidylglycerols |
| IUPAC Name | [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 12-methyltetradecanoate |
| SMILES (Canonical) | CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O |
| SMILES (Isomeric) | CCC(C)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)O |
| InChI | InChI=1S/C21H43O9P/c1-3-18(2)12-10-8-6-4-5-7-9-11-13-21(25)28-15-20(24)17-30-31(26,27)29-16-19(23)14-22/h18-20,22-24H,3-17H2,1-2H3,(H,26,27) |
| InChI Key | DIGHTWUQPWHBPG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H43O9P |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.26446994 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 21 |
| CHEBI:71621 |
| DTXSID701349020 |
| AKOS040734946 |
| 1-(12-methyltetradecanoyl)-3-phosphoglyceroglycerol |
| Q27139764 |
| [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] 12-methyltetradecanoate |
| 3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl 12-methyltetradecanoate |
| 406220-40-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6164 | 61.64% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8123 | 81.23% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5540 | 55.40% |
| P-glycoprotein inhibitior | - | 0.6136 | 61.36% |
| P-glycoprotein substrate | - | 0.6875 | 68.75% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8607 | 86.07% |
| CYP3A4 inhibition | - | 0.7704 | 77.04% |
| CYP2C9 inhibition | - | 0.8594 | 85.94% |
| CYP2C19 inhibition | - | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.9051 | 90.51% |
| CYP1A2 inhibition | - | 0.8311 | 83.11% |
| CYP2C8 inhibition | - | 0.9167 | 91.67% |
| CYP inhibitory promiscuity | - | 0.9785 | 97.85% |
| UGT catelyzed | - | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6607 | 66.07% |
| Eye corrosion | - | 0.7113 | 71.13% |
| Eye irritation | - | 0.8251 | 82.51% |
| Skin irritation | - | 0.7901 | 79.01% |
| Skin corrosion | - | 0.6050 | 60.50% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4751 | 47.51% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6473 | 64.73% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.5381 | 53.81% |
| Androgen receptor binding | - | 0.6434 | 64.34% |
| Thyroid receptor binding | - | 0.5609 | 56.09% |
| Glucocorticoid receptor binding | - | 0.6926 | 69.26% |
| Aromatase binding | - | 0.5100 | 51.00% |
| PPAR gamma | - | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7045 | 70.45% |
| Fish aquatic toxicity | + | 0.9235 | 92.35% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.92% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.76% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.01% | 87.45% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 90.63% | 89.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.90% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.81% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.78% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.53% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.95% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.37% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.09% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.57% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.47% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.37% | 94.73% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 82.10% | 96.99% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.91% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10344650 |
| LOTUS | LTS0230951 |
| wikiData | Q27139764 |