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[1-Octadeca-6,9,12,15-tetraenoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

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 87902cf4-19c0-4750-8bae-720303bbb8f2
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [1-octadeca-6,9,12,15-tetraenoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate
SMILES (Canonical) CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
SMILES (Isomeric) CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
InChI InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-45(56)66-41(38-63-44(55)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-22,24-25,27-28,30,41-43,46-54,57-62H,3-4,9-10,15-16,20,23,26,29,31-40H2,1-2H3
InChI Key DJKSRTYQAWKUME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O15
Molecular Weight 959.20 g/mol
Exact Mass 958.56537190 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.37
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 35

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-Octadeca-6,9,12,15-tetraenoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8475 84.75%
Caco-2 - 0.8628 86.28%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8966 89.66%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.7059 70.59%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.7362 73.62%
P-glycoprotein substrate - 0.6976 69.76%
CYP3A4 substrate + 0.6362 63.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.8326 83.26%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.8588 85.88%
CYP2D6 inhibition - 0.9202 92.02%
CYP1A2 inhibition - 0.9091 90.91%
CYP2C8 inhibition - 0.5781 57.81%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7422 74.22%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.8328 83.28%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8157 81.57%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation - 0.9233 92.33%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8241 82.41%
Acute Oral Toxicity (c) III 0.6501 65.01%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding - 0.6401 64.01%
Thyroid receptor binding + 0.5186 51.86%
Glucocorticoid receptor binding - 0.4685 46.85%
Aromatase binding - 0.5105 51.05%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.8126 81.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8410 84.10%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.25% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.20% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 94.64% 92.50%
CHEMBL2581 P07339 Cathepsin D 93.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.16% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.30% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.98% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.65% 96.61%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.72% 92.32%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.98% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.46% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.21% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.64% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.09% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.97% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.01% 85.94%

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 74000087
LOTUS LTS0186729
wikiData Q104982370