PlantaeDB Logo
Login Sign-up

1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine

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 c3cc3311-11d6-4621-bc82-ad893f0ec95b
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > 1-(1Z-alkenyl),2-acylglycerophosphoethanolamines
IUPAC Name [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1
InChI Key XVYPOHCSLJZFED-QZEVRULJSA-N
Popularity 13 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H80NO7P
Molecular Weight 730.00 g/mol
Exact Mass 729.56724089 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 12.00
Atomic LogP (AlogP) 12.43
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 40

Synonyms

Top
144371-68-6
PE(P-18:0/18:1(9Z))
PE(P-18:0/18:1)
1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
9-Octadecenoic acid (9Z)-, (1R)-1-[[[(2-aminoethoxy)hydroxyphosphinyl]oxy]methyl]-2-[(1Z)-1-octadecen-1-yloxy]ethyl ester
SCHEMBL2126921
CHEBI:79203
DTXSID301336104
LMGP02030004
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5666 56.66%
Caco-2 - 0.8353 83.53%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5931 59.31%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7021 70.21%
P-glycoprotein inhibitior + 0.7043 70.43%
P-glycoprotein substrate - 0.5663 56.63%
CYP3A4 substrate + 0.5756 57.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8185 81.85%
CYP3A4 inhibition - 0.6457 64.57%
CYP2C9 inhibition - 0.8489 84.89%
CYP2C19 inhibition - 0.7392 73.92%
CYP2D6 inhibition - 0.8534 85.34%
CYP1A2 inhibition - 0.7828 78.28%
CYP2C8 inhibition + 0.4634 46.34%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5849 58.49%
Eye corrosion - 0.8282 82.82%
Eye irritation - 0.8790 87.90%
Skin irritation - 0.7677 76.77%
Skin corrosion - 0.8152 81.52%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6592 65.92%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6000 60.00%
Acute Oral Toxicity (c) III 0.5803 58.03%
Estrogen receptor binding + 0.7656 76.56%
Androgen receptor binding - 0.5826 58.26%
Thyroid receptor binding - 0.5657 56.57%
Glucocorticoid receptor binding - 0.4870 48.70%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5681 56.81%
Honey bee toxicity - 0.8396 83.96%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.8124 81.24%
Fish aquatic toxicity + 0.8233 82.33%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.17% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.94% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.86% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.28% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.46% 92.86%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 94.21% 94.01%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.51% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 90.85% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.44% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 90.27% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.47% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.52% 89.34%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.70% 80.33%
CHEMBL221 P23219 Cyclooxygenase-1 86.95% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.75% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.56% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 86.13% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 86.12% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.17% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 83.86% 93.31%
CHEMBL1781 P11387 DNA topoisomerase I 83.81% 97.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 83.50% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.27% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.04% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.61% 97.21%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.59% 80.78%
CHEMBL340 P08684 Cytochrome P450 3A4 80.35% 91.19%

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 42607457
LOTUS LTS0121968
wikiData Q27105088