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[3-[[3-[2,3-Bis(13-methyltetradecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

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 5a92a5b4-e9c5-4727-b5b5-7b9cb384ef55
Taxonomy Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoglycerophosphoglycerols > Cardiolipins
IUPAC Name [3-[[3-[2,3-bis(13-methyltetradecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate
SMILES (Canonical) CC(C)CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCC(C)C
SMILES (Isomeric) CC(C)CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCC(C)C
InChI InChI=1S/C69H134O17P2/c1-59(2)45-37-29-21-13-9-17-25-33-41-49-66(71)79-55-64(85-68(73)51-43-35-27-19-11-15-23-31-39-47-61(5)6)57-83-87(75,76)81-53-63(70)54-82-88(77,78)84-58-65(86-69(74)52-44-36-28-20-12-16-24-32-40-48-62(7)8)56-80-67(72)50-42-34-26-18-10-14-22-30-38-46-60(3)4/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)
InChI Key MGXGXTJMLMXAOR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C69H134O17P2
Molecular Weight 1297.70 g/mol
Exact Mass 1296.90962680 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 22.80
Atomic LogP (AlogP) 19.31
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 66

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[3-[2,3-Bis(13-methyltetradecanoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] 13-methyltetradecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6618 66.18%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8352 83.52%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.9293 92.93%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate - 0.6152 61.52%
CYP3A4 substrate + 0.5730 57.30%
CYP2C9 substrate - 0.6027 60.27%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.8467 84.67%
CYP2C9 inhibition - 0.8722 87.22%
CYP2C19 inhibition - 0.8553 85.53%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition - 0.9156 91.56%
CYP inhibitory promiscuity - 0.9822 98.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.6141 61.41%
Eye irritation - 0.8943 89.43%
Skin irritation - 0.7972 79.72%
Skin corrosion - 0.7599 75.99%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3740 37.40%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.7046 70.46%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5611 56.11%
Acute Oral Toxicity (c) III 0.5417 54.17%
Estrogen receptor binding + 0.8209 82.09%
Androgen receptor binding - 0.5543 55.43%
Thyroid receptor binding + 0.5425 54.25%
Glucocorticoid receptor binding + 0.6664 66.64%
Aromatase binding + 0.6063 60.63%
PPAR gamma + 0.7191 71.91%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5276 52.76%
Fish aquatic toxicity + 0.9431 94.31%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.27% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.97% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.03% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.59% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 87.58% 92.50%
CHEMBL1907 P15144 Aminopeptidase N 85.64% 93.31%
CHEMBL2885 P07451 Carbonic anhydrase III 85.47% 87.45%
CHEMBL3401 O75469 Pregnane X receptor 85.20% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.03% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.58% 85.31%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.30% 92.86%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.96% 92.95%
CHEMBL299 P17252 Protein kinase C alpha 82.93% 98.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.65% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.36% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.09% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.99% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.91% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.73% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.63% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139583318
LOTUS LTS0207511
wikiData Q75059021