1-octadecanoyl-2-(9Z-hexadecenoyl)-glycero-3-phosphoserine
| Internal ID | ddab680c-2e67-49a5-a788-f475c8c2a218 |
| Taxonomy | Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoserines > Phosphatidylserines |
| IUPAC Name | (2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCC=CCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCC |
| InChI | InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,36-37H,3-13,15,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/b16-14-/t36-,37+/m1/s1 |
| InChI Key | BWQAJZLCZFRDSD-FQGNUJBYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C40H76NO10P |
| Molecular Weight | 762.00 g/mol |
| Exact Mass | 761.52068462 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 10.51 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 39 |
| 1-octadecanoyl-2-(9Z-hexadecenoyl)-glycero-3-phosphoserine |
| CHEBI:90036 |
| Phosphatidylserine(18:0/16:1) |
| PSer(18:0/16:1) |
| PSer(18:0/16:1n7) |
| PSer(18:0/16:1w7) |
| LMGP03010887 |
| Phosphatidylserine(18:0/16:1n7) |
| Phosphatidylserine(18:0/16:1w7) |
| PS(18:0/16:1n7) |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7115 | 71.15% |
| Caco-2 | - | 0.8491 | 84.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6351 | 63.51% |
| OATP2B1 inhibitior | - | 0.5702 | 57.02% |
| OATP1B1 inhibitior | + | 0.8250 | 82.50% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8142 | 81.42% |
| P-glycoprotein inhibitior | + | 0.7101 | 71.01% |
| P-glycoprotein substrate | - | 0.7147 | 71.47% |
| CYP3A4 substrate | + | 0.5537 | 55.37% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8366 | 83.66% |
| CYP3A4 inhibition | - | 0.6383 | 63.83% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.7398 | 73.98% |
| CYP2D6 inhibition | - | 0.8449 | 84.49% |
| CYP1A2 inhibition | - | 0.7422 | 74.22% |
| CYP2C8 inhibition | - | 0.6452 | 64.52% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5112 | 51.12% |
| Eye corrosion | - | 0.8837 | 88.37% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.8210 | 82.10% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5730 | 57.30% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6965 | 69.65% |
| Acute Oral Toxicity (c) | III | 0.5869 | 58.69% |
| Estrogen receptor binding | + | 0.7809 | 78.09% |
| Androgen receptor binding | - | 0.6305 | 63.05% |
| Thyroid receptor binding | - | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | - | 0.4687 | 46.87% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.5730 | 57.30% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7624 | 76.24% |
| Fish aquatic toxicity | + | 0.9058 | 90.58% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.22% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.04% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.48% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.44% | 92.86% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.09% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.99% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.71% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.61% | 92.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.60% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.55% | 85.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.92% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.75% | 98.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.57% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.28% | 92.08% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.25% | 97.00% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 85.17% | 96.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.00% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.62% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.94% | 92.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.47% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.70% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.45% | 83.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.26% | 96.00% |
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 | 52925996 |
| LOTUS | LTS0092216 |
| wikiData | Q27162260 |