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(2S)-2-Hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl beta-D-galactopyranoside

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 b44bbc6f-2d73-4e1c-8878-7a4a2cf04553
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] (9Z,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CCCCC/C=C\C/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/C27H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h6-7,9-10,21-22,24-29,31-33H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-,22-,24+,25+,26-,27-/m1/s1
InChI Key LBHUIJRTHBBWHP-GRVKTFRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H48O9
Molecular Weight 516.70 g/mol
Exact Mass 516.32983310 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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(2S)-2-Hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl beta-D-galactopyranoside
88110-55-8

2D Structure

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2D Structure of (2S)-2-Hydroxy-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl beta-D-galactopyranoside

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 - 0.8459 84.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8147 81.47%
OATP2B1 inhibitior - 0.7163 71.63%
OATP1B1 inhibitior + 0.7126 71.26%
OATP1B3 inhibitior + 0.9072 90.72%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6941 69.41%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.8047 80.47%
CYP3A4 substrate + 0.5922 59.22%
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 - 0.6722 67.22%
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 - 0.9189 91.89%
Skin irritation - 0.7146 71.46%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3803 38.03%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7574 75.74%
skin sensitisation - 0.8868 88.68%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8532 85.32%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.7951 79.51%
Androgen receptor binding - 0.6951 69.51%
Thyroid receptor binding - 0.6686 66.86%
Glucocorticoid receptor binding - 0.6885 68.85%
Aromatase binding - 0.4826 48.26%
PPAR gamma + 0.5447 54.47%
Honey bee toxicity - 0.8940 89.40%
Biodegradation + 0.5500 55.00%
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 99.09% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.18% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.32% 85.94%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.69% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 91.51% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.18% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.92% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.32% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.15% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.73% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.62% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 86.12% 94.73%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.34% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 84.22% 89.63%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.58% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.21% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.66% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.38% 82.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.10% 92.32%

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.
Cibotium barometz

Cross-Links

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PubChem 44631961
LOTUS LTS0248778
wikiData Q105149286