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sodium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate

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 3688230b-a6c2-4def-a96c-790a45a4ebbb
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphates > Diacylglycerophosphates > 1,2-diacylglycerol-3-phosphates
IUPAC Name sodium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] hydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H73O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44);/q;+1/p-1/b19-17-,20-18-;/t37-;/m1./s1
InChI Key JUKKLZHXFHPJSF-ZBFGHDQJSA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H72NaO8P
Molecular Weight 722.90 g/mol
Exact Mass 722.48625053 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 8.00
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 36

Synonyms

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1,2-Dioleoyl-sn-glycero-3-phosphate, sodium salt
18:1 PA
sodium;[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] hydrogen phosphate
116004-31-0
1,2-Dioleoyl-sn-glycero-3-phosphate sodium salt
SCHEMBL940484
orb2279619
1,2-Dioleoyl-sn-glycero-3-phosphoric acid monosodium salt
PD150552
HY-111915
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of sodium (2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propyl hydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6277 62.77%
Caco-2 - 0.8249 82.49%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6595 65.95%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9361 93.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7671 76.71%
P-glycoprotein inhibitior + 0.6994 69.94%
P-glycoprotein substrate - 0.7485 74.85%
CYP3A4 substrate + 0.5762 57.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.9049 90.49%
CYP2C9 inhibition - 0.8181 81.81%
CYP2C19 inhibition - 0.7659 76.59%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.7867 78.67%
CYP2C8 inhibition - 0.7102 71.02%
CYP inhibitory promiscuity - 0.9377 93.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.5991 59.91%
Eye corrosion - 0.7967 79.67%
Eye irritation - 0.8439 84.39%
Skin irritation - 0.7237 72.37%
Skin corrosion - 0.6988 69.88%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6460 64.60%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.8203 82.03%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.5265 52.65%
Acute Oral Toxicity (c) III 0.5654 56.54%
Estrogen receptor binding + 0.7458 74.58%
Androgen receptor binding - 0.6690 66.90%
Thyroid receptor binding - 0.5927 59.27%
Glucocorticoid receptor binding - 0.5128 51.28%
Aromatase binding - 0.5665 56.65%
PPAR gamma + 0.5673 56.73%
Honey bee toxicity - 0.7968 79.68%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.8378 83.78%
Fish aquatic toxicity + 0.9840 98.40%

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 98.78% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.03% 97.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.05% 95.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.60% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.50% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.85% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.05% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.10% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.37% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 86.57% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.22% 91.81%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.02% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.83% 93.56%
CHEMBL1781 P11387 DNA topoisomerase I 85.66% 97.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.83% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.74% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.96% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 82.83% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 82.75% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.38% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.62% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 80.09% 93.31%

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 23702456
NPASS NPC292701