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2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate

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 77d1b91a-34d1-4f4a-bc5c-b228bf4b4840
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Triradylcglycerols > Triacylglycerols
IUPAC Name 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate
SMILES (Canonical) CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O
SMILES (Isomeric) CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CC(O)CCCCCC)COC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChI InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+
InChI Key ZEMPKEQAKRGZGQ-GXCCKLQBSA-N
Popularity 1,234 references in papers

Physical and Chemical Properties

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Molecular Formula C57H104O9
Molecular Weight 933.40 g/mol
Exact Mass 932.76803489 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 17.80
Atomic LogP (AlogP) 15.01
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 50

Synonyms

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Propane-1,2,3-triyl tris(12-hydroxyoctadec-9-enoate), stereoisomer
Glycerol triricinoleate
8001-79-4
C57H104O9
NSC-93749
C57-H104-O9
2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate
Propane- 1, 2, 3- triyl tris(12- hydroxyoctadec- 9- enoate), stereoisomer
ZEMPKEQAKRGZGQ-GXCCKLQBSA-N
NSC93749
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2,3-bis[[(E)-12-hydroxyoctadec-9-enoyl]oxy]propyl (E)-12-hydroxyoctadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9133 91.33%
Caco-2 - 0.8409 84.09%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8279 82.79%
OATP2B1 inhibitior + 0.5738 57.38%
OATP1B1 inhibitior + 0.8190 81.90%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8689 86.89%
P-glycoprotein inhibitior + 0.7257 72.57%
P-glycoprotein substrate - 0.7556 75.56%
CYP3A4 substrate + 0.5646 56.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8584 85.84%
CYP3A4 inhibition - 0.6127 61.27%
CYP2C9 inhibition - 0.8808 88.08%
CYP2C19 inhibition - 0.8480 84.80%
CYP2D6 inhibition - 0.9207 92.07%
CYP1A2 inhibition - 0.7968 79.68%
CYP2C8 inhibition - 0.7562 75.62%
CYP inhibitory promiscuity - 0.9244 92.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6691 66.91%
Eye corrosion - 0.9380 93.80%
Eye irritation - 0.8733 87.33%
Skin irritation - 0.8522 85.22%
Skin corrosion - 0.9824 98.24%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3861 38.61%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9406 94.06%
Respiratory toxicity - 0.8778 87.78%
Reproductive toxicity - 0.9397 93.97%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.4525 45.25%
Acute Oral Toxicity (c) IV 0.5711 57.11%
Estrogen receptor binding + 0.8341 83.41%
Androgen receptor binding - 0.7280 72.80%
Thyroid receptor binding - 0.5862 58.62%
Glucocorticoid receptor binding - 0.4883 48.83%
Aromatase binding + 0.5548 55.48%
PPAR gamma + 0.6113 61.13%
Honey bee toxicity - 0.9394 93.94%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7378 73.78%
Fish aquatic toxicity + 0.9567 95.67%

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 98.82% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.54% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.24% 97.29%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.60% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 94.57% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 92.67% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.51% 92.08%
CHEMBL240 Q12809 HERG 90.46% 89.76%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.94% 95.17%
CHEMBL5255 O00206 Toll-like receptor 4 88.90% 92.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.93% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.71% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.64% 91.81%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.63% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.64% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 84.44% 97.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.04% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.14% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.75% 97.21%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.68% 83.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.28% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.81% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 80.46% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.02% 96.00%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 5322148
NPASS NPC171064