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[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-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 8fa20cb3-615e-4e75-bbd4-18c338ddfd6c
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosyldiacylglycerols
IUPAC Name [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1
InChI Key GJPFUHJUTMNEJR-OTVPKONDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H80O10
Molecular Weight 757.10 g/mol
Exact Mass 756.57514874 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 12.60
Atomic LogP (AlogP) 8.78
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 36

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-octadec-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 - 0.6567 65.67%
Caco-2 - 0.8317 83.17%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8740 87.40%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.7667 76.67%
OATP1B3 inhibitior + 0.9102 91.02%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9183 91.83%
P-glycoprotein inhibitior + 0.6992 69.92%
P-glycoprotein substrate - 0.7984 79.84%
CYP3A4 substrate + 0.6053 60.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.6198 61.98%
CYP2C9 inhibition - 0.9046 90.46%
CYP2C19 inhibition - 0.7268 72.68%
CYP2D6 inhibition - 0.9017 90.17%
CYP1A2 inhibition - 0.8597 85.97%
CYP2C8 inhibition - 0.6556 65.56%
CYP inhibitory promiscuity - 0.9510 95.10%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7649 76.49%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9657 96.57%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6739 67.39%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.7949 79.49%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.6431 64.31%
Acute Oral Toxicity (c) III 0.6059 60.59%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding - 0.6703 67.03%
Thyroid receptor binding - 0.6682 66.82%
Glucocorticoid receptor binding - 0.6502 65.02%
Aromatase binding - 0.5365 53.65%
PPAR gamma + 0.5363 53.63%
Honey bee toxicity - 0.8640 86.40%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.7358 73.58%
Fish aquatic toxicity + 0.9385 93.85%

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 99.05% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 96.24% 92.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.21% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.85% 85.94%
CHEMBL2581 P07339 Cathepsin D 94.58% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.15% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.31% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.00% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 90.67% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.43% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 87.89% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.73% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.55% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.01% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.76% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.46% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.30% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.58% 82.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.88% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.74% 96.95%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.30% 92.32%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.94% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL220 P22303 Acetylcholinesterase 80.87% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 80.83% 91.19%

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.
Aralia elata
Arisaema amurense

Cross-Links

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PubChem 10628915
LOTUS LTS0249565
wikiData Q105009503