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[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-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 7bdec552-aaad-4b6f-90bb-04d3395b6d6a
Taxonomy Lipids and lipid-like molecules > Glycerolipids > Glycosylglycerols > Glycosylmonoacylglycerols
IUPAC Name [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-9-enoate
SMILES (Canonical) CCCCCCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI InChI=1S/C25H46O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)32-17-19(27)18-33-25-24(31)23(30)22(29)20(16-26)34-25/h7-8,19-20,22-27,29-31H,2-6,9-18H2,1H3/b8-7-/t19-,20-,22+,23+,24-,25-/m1/s1
InChI Key MEIYDPOVJHMEJK-SYPLSTJXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H46O9
Molecular Weight 490.60 g/mol
Exact Mass 490.31418304 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-hexadec-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 - 0.5440 54.40%
Caco-2 - 0.8425 84.25%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.7960 79.60%
OATP1B3 inhibitior + 0.9072 90.72%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6302 63.02%
P-glycoprotein inhibitior - 0.5618 56.18%
P-glycoprotein substrate - 0.8357 83.57%
CYP3A4 substrate + 0.5801 58.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8842 88.42%
CYP3A4 inhibition - 0.7966 79.66%
CYP2C9 inhibition - 0.9290 92.90%
CYP2C19 inhibition - 0.7523 75.23%
CYP2D6 inhibition - 0.9143 91.43%
CYP1A2 inhibition - 0.8679 86.79%
CYP2C8 inhibition - 0.7443 74.43%
CYP inhibitory promiscuity - 0.9545 95.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7629 76.29%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.7146 71.46%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6802 68.02%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.8074 80.74%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8163 81.63%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.6744 67.44%
Androgen receptor binding - 0.6923 69.23%
Thyroid receptor binding - 0.7335 73.35%
Glucocorticoid receptor binding - 0.7146 71.46%
Aromatase binding - 0.5222 52.22%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8842 88.42%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5489 54.89%
Fish aquatic toxicity + 0.8433 84.33%

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 99.07% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.48% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.37% 85.94%
CHEMBL2581 P07339 Cathepsin D 95.89% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 92.97% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.10% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.37% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.55% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.89% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.36% 96.00%
CHEMBL299 P17252 Protein kinase C alpha 87.24% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.87% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.27% 82.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.88% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 85.66% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.27% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.15% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.99% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.86% 91.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.44% 92.32%
CHEMBL230 P35354 Cyclooxygenase-2 82.36% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.44% 83.00%

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 21729959
LOTUS LTS0171784
wikiData Q105162263