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GlyTouCan:G09037KE

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

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Internal ID 11fc2d07-3edd-4d24-85fc-17aaeb407245
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Phosphatidylinositols
IUPAC Name [(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
InChI Key KRTOMQDUKGRFDJ-ZWTKVEACSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H83O13P
Molecular Weight 887.10 g/mol
Exact Mass 886.55712970 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 10.50
Atomic LogP (AlogP) 9.17
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 38

Synonyms

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Phosphatidylinositol(18:0/20:4)
PIno(18:0/20:4)
PIno(18:0/20:4n6)
Phosphatidylinositol(18:0/20:4n6)
Phosphatidylinositol(18:0/20:4w6)
PI(18:0/20:4n6)
PI(18:0/20:4)
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-(1'-myo-inositol)
CHEBI:84153
18:0/20:4-phosphatidylinositol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of GlyTouCan:G09037KE

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6558 65.58%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8313 83.13%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.7162 71.62%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8338 83.38%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.7326 73.26%
P-glycoprotein substrate - 0.5926 59.26%
CYP3A4 substrate + 0.6372 63.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8594 85.94%
CYP3A4 inhibition - 0.8779 87.79%
CYP2C9 inhibition - 0.8573 85.73%
CYP2C19 inhibition - 0.8095 80.95%
CYP2D6 inhibition - 0.8802 88.02%
CYP1A2 inhibition - 0.8312 83.12%
CYP2C8 inhibition - 0.6127 61.27%
CYP inhibitory promiscuity - 0.9723 97.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6480 64.80%
Eye corrosion - 0.9341 93.41%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7124 71.24%
Skin corrosion - 0.8042 80.42%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6850 68.50%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.7825 78.25%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7198 71.98%
Acute Oral Toxicity (c) III 0.5692 56.92%
Estrogen receptor binding + 0.8083 80.83%
Androgen receptor binding - 0.6318 63.18%
Thyroid receptor binding - 0.5441 54.41%
Glucocorticoid receptor binding + 0.6131 61.31%
Aromatase binding + 0.5365 53.65%
PPAR gamma + 0.6752 67.52%
Honey bee toxicity - 0.7609 76.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.8178 81.78%
Fish aquatic toxicity + 0.9946 99.46%

Targets

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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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.66% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 98.19% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.64% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.73% 92.50%
CHEMBL2581 P07339 Cathepsin D 95.63% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.82% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.46% 92.86%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.60% 95.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.95% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.46% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.77% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.38% 89.34%
CHEMBL299 P17252 Protein kinase C alpha 87.32% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.75% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.12% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.38% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.16% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.00% 100.00%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 81.44% 90.75%
CHEMBL1781 P11387 DNA topoisomerase I 81.11% 97.00%
CHEMBL230 P35354 Cyclooxygenase-2 81.03% 89.63%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.19% 94.01%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71581204
LOTUS LTS0183037
wikiData Q105145229