PlantaeDB Logo
Login Sign-up

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate;hexane

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 5d7847ce-5b72-4d83-ab26-00153d1b7476
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoethanolamines > Phosphatidylethanolamines
IUPAC Name [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate;hexane
SMILES (Canonical) CCCCCC.CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC
SMILES (Isomeric) CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C
InChI InChI=1S/C33H64NO8P.C6H14/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2;1-3-5-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38);3-6H2,1-2H3/b6-4+;/t31-;/m1./s1
InChI Key IHMFOGGBLPFNGE-NZFZEANASA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H78NO8P
Molecular Weight 720.00 g/mol
Exact Mass 719.54650544 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 11.30
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 35

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate;hexane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5997 59.97%
Caco-2 - 0.8257 82.57%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5614 56.14%
OATP2B1 inhibitior - 0.7172 71.72%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9381 93.81%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7273 72.73%
P-glycoprotein inhibitior + 0.6551 65.51%
P-glycoprotein substrate - 0.6031 60.31%
CYP3A4 substrate + 0.5872 58.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8133 81.33%
CYP3A4 inhibition - 0.5091 50.91%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.7340 73.40%
CYP2D6 inhibition - 0.8559 85.59%
CYP1A2 inhibition - 0.7934 79.34%
CYP2C8 inhibition - 0.5591 55.91%
CYP inhibitory promiscuity - 0.9285 92.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.8646 86.46%
Eye irritation - 0.8658 86.58%
Skin irritation - 0.7628 76.28%
Skin corrosion - 0.8415 84.15%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3996 39.96%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8202 82.02%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4800 48.00%
Acute Oral Toxicity (c) III 0.5744 57.44%
Estrogen receptor binding + 0.7468 74.68%
Androgen receptor binding - 0.7759 77.59%
Thyroid receptor binding - 0.5430 54.30%
Glucocorticoid receptor binding - 0.5451 54.51%
Aromatase binding - 0.5175 51.75%
PPAR gamma - 0.4875 48.75%
Honey bee toxicity - 0.8306 83.06%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.8024 80.24%
Fish aquatic toxicity + 0.8153 81.53%

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 99.57% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.81% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.76% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.06% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.23% 92.86%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 95.96% 94.01%
CHEMBL299 P17252 Protein kinase C alpha 92.92% 98.03%
CHEMBL2885 P07451 Carbonic anhydrase III 91.56% 87.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.10% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.89% 92.50%
CHEMBL2581 P07339 Cathepsin D 90.73% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.73% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 90.11% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.20% 94.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.36% 91.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.02% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.92% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 85.86% 93.31%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.10% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.64% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 83.34% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.19% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.58% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.05% 91.11%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.78% 80.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.24% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.85% 93.56%

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 57339418
NPASS NPC101815