PlantaeDB Logo
Login Sign-up

LysoPE(0:0/18:2(9Z,12Z))

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 6f11cf0f-270b-4a81-8866-a9e68c55c4f1
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Lysophosphatidylethanolamines > 2-acyl-sn-glycero-3-phosphoethanolamines
IUPAC Name [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN
SMILES (Isomeric) CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1
InChI Key SVRBKLJIDJHADS-USWSLJGRSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H44NO7P
Molecular Weight 477.60 g/mol
Exact Mass 477.28553974 g/mol
Topological Polar Surface Area (TPSA) 128.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 22

Synonyms

Top
(2-aminoethoxy)[(2R)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid
((2R)-1-(2-aminoethoxy(hydroxy)phosphoryl)oxy-3-hydroxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
(2-aminoethoxy)((2R)-3-hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propoxy)phosphinic acid
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
GlyTouCan:G88840EZ
RefChem:1048388
G88840EZ
2-azaniumylethyl ((2R)-3-hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyl)oxypropyl) phosphate
2-linoleoyl-sn-glycero-3-phosphoethanolamine
LPE(18:2)
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of LysoPE(0:0/18:2(9Z,12Z))

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4715 47.15%
Caco-2 - 0.8358 83.58%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5726 57.26%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.7753 77.53%
OATP1B3 inhibitior + 0.9377 93.77%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7506 75.06%
P-glycoprotein inhibitior - 0.4637 46.37%
P-glycoprotein substrate - 0.6357 63.57%
CYP3A4 substrate + 0.5815 58.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8227 82.27%
CYP3A4 inhibition - 0.7008 70.08%
CYP2C9 inhibition - 0.8542 85.42%
CYP2C19 inhibition - 0.7525 75.25%
CYP2D6 inhibition - 0.8562 85.62%
CYP1A2 inhibition - 0.7426 74.26%
CYP2C8 inhibition + 0.4541 45.41%
CYP inhibitory promiscuity - 0.9345 93.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.5680 56.80%
Eye corrosion - 0.8329 83.29%
Eye irritation - 0.8798 87.98%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.8061 80.61%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5474 54.74%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5717 57.17%
skin sensitisation - 0.8332 83.32%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5903 59.03%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding - 0.6108 61.08%
Thyroid receptor binding + 0.5298 52.98%
Glucocorticoid receptor binding - 0.5106 51.06%
Aromatase binding - 0.5641 56.41%
PPAR gamma + 0.5213 52.13%
Honey bee toxicity - 0.8685 86.85%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.7573 75.73%
Fish aquatic toxicity + 0.8031 80.31%

Targets

Top

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 99.04% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.02% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.54% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.52% 95.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.10% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.06% 92.86%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 94.68% 94.01%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.61% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.51% 96.95%
CHEMBL2885 P07451 Carbonic anhydrase III 91.22% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.75% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.59% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 88.38% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.37% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.36% 93.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 86.00% 80.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.90% 91.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.06% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.77% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.62% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 82.54% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.21% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.72% 94.45%
CHEMBL1781 P11387 DNA topoisomerase I 81.25% 97.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.09% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.08% 92.08%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 53480926
LOTUS LTS0155745
wikiData Q27145827