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[(2R,3R,4S,5R,6R)-6-[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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 8c3d07f7-2fa1-4582-b690-5128cfd54630
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [(2R,3R,4S,5R,6R)-6-[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILES (Canonical) CCC=CCC=CCC=CCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)O)O)O
SMILES (Isomeric) CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O)O)O
InChI InChI=1S/C63H102O11/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(64)70-52-55(73-59(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-72-63-62(69)61(68)60(67)56(74-63)54-71-58(65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,55-56,60-63,67-69H,4-6,13-15,22-24,31-54H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t55-,56-,60+,61+,62-,63-/m1/s1
InChI Key QQGVNVSYEVFKPN-YLZGMRIXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H102O11
Molecular Weight 1035.50 g/mol
Exact Mass 1034.74221407 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 16.10
Atomic LogP (AlogP) 14.58
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 47

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4S,5R,6R)-6-[(2S)-2,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7742 77.42%
Caco-2 - 0.8483 84.83%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8953 89.53%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.7456 74.56%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9875 98.75%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate - 0.7466 74.66%
CYP3A4 substrate + 0.6256 62.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.8564 85.64%
CYP2C9 inhibition - 0.8942 89.42%
CYP2C19 inhibition - 0.7379 73.79%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8847 88.47%
CYP2C8 inhibition - 0.5912 59.12%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7271 72.71%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8971 89.71%
Skin irritation - 0.8235 82.35%
Skin corrosion - 0.9650 96.50%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7419 74.19%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.9085 90.85%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8915 89.15%
Acute Oral Toxicity (c) III 0.6777 67.77%
Estrogen receptor binding + 0.8010 80.10%
Androgen receptor binding - 0.6717 67.17%
Thyroid receptor binding - 0.5334 53.34%
Glucocorticoid receptor binding - 0.4766 47.66%
Aromatase binding - 0.5233 52.33%
PPAR gamma + 0.6644 66.44%
Honey bee toxicity - 0.8516 85.16%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6024 60.24%
Fish aquatic toxicity + 0.8581 85.81%

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 98.32% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.12% 92.50%
CHEMBL2581 P07339 Cathepsin D 93.24% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.91% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.69% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.48% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 87.20% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.36% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.26% 85.94%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.26% 83.00%
CHEMBL220 P22303 Acetylcholinesterase 82.96% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.94% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.62% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.61% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.15% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.85% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 80.47% 90.17%

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 163189213
LOTUS LTS0188762
wikiData Q105225830