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Irlbacholine

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 1c1de29c-aee9-4bc8-9f50-9d18e52335d8
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines > Phosphocholines
IUPAC Name 22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate
SMILES (Canonical) C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
SMILES (Isomeric) C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChI InChI=1S/C32H70N2O8P2/c1-33(2,3)27-31-41-43(35,36)39-29-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-30-40-44(37,38)42-32-28-34(4,5)6/h7-32H2,1-6H3
InChI Key PUNFUIMDUBRENC-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H70N2O8P2
Molecular Weight 672.90 g/mol
Exact Mass 672.46074119 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.20
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 33

Synonyms

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156832-61-0
22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate
CHEMBL506186
SCHEMBL4972574
DTXSID40166139
1,22-Bis[{[(trimethylammonium)ethoxy]phosphinyl}oxy]docosane
SP-19502
1,22-Bis[[[2-(trimethylammonium)ethoxyl]-phosphinyl]oxy]docosane
2-[hydroxy-[22-[hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl]oxydocosoxy]phosphoryl]oxyethyl-trimethyl-ammonium

2D Structure

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2D Structure of Irlbacholine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9319 93.19%
Caco-2 - 0.8239 82.39%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4777 47.77%
OATP2B1 inhibitior - 0.7127 71.27%
OATP1B1 inhibitior + 0.9793 97.93%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8100 81.00%
P-glycoprotein inhibitior + 0.6758 67.58%
P-glycoprotein substrate - 0.8977 89.77%
CYP3A4 substrate - 0.5166 51.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7514 75.14%
CYP3A4 inhibition - 0.8643 86.43%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.8264 82.64%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition - 0.9067 90.67%
CYP2C8 inhibition - 0.8848 88.48%
CYP inhibitory promiscuity - 0.9847 98.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5653 56.53%
Eye corrosion - 0.8118 81.18%
Eye irritation - 0.8332 83.32%
Skin irritation - 0.7308 73.08%
Skin corrosion - 0.8906 89.06%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5237 52.37%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8618 86.18%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7258 72.58%
Acute Oral Toxicity (c) III 0.5086 50.86%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding - 0.6320 63.20%
Thyroid receptor binding + 0.6035 60.35%
Glucocorticoid receptor binding + 0.5657 56.57%
Aromatase binding + 0.6880 68.80%
PPAR gamma + 0.6812 68.12%
Honey bee toxicity - 0.7212 72.12%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.3710 37.10%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.36% 97.29%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.38% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.12% 99.17%
CHEMBL202 P00374 Dihydrofolate reductase 85.76% 89.92%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.73% 94.01%
CHEMBL3401 O75469 Pregnane X receptor 81.43% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.22% 80.78%

Plants that contains it

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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.
Anthocleista djalonensis

Cross-Links

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PubChem 177983
LOTUS LTS0056491
wikiData Q83035385