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beta-Galactosylsphingosine

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 fad2b1fc-aab6-49df-8cec-4a61b8c20786
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name (2S,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/b15-14+/t17-,18-,19-,20+,21?,22+,23-,24+/m1/s1
InChI Key VACUXIMTKPTEFY-XUELPETFSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C24H47NO7
Molecular Weight 461.60 g/mol
Exact Mass 461.33525284 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 1.14
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of beta-Galactosylsphingosine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6240 62.40%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4799 47.99%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8357 83.57%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9399 93.99%
P-glycoprotein inhibitior - 0.6889 68.89%
P-glycoprotein substrate - 0.8373 83.73%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7175 71.75%
CYP3A4 inhibition - 0.8730 87.30%
CYP2C9 inhibition - 0.9016 90.16%
CYP2C19 inhibition - 0.8102 81.02%
CYP2D6 inhibition - 0.8493 84.93%
CYP1A2 inhibition - 0.8051 80.51%
CYP2C8 inhibition - 0.8081 80.81%
CYP inhibitory promiscuity - 0.8971 89.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6852 68.52%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9599 95.99%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7478 74.78%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.7344 73.44%
skin sensitisation - 0.8088 80.88%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6858 68.58%
Acute Oral Toxicity (c) III 0.6771 67.71%
Estrogen receptor binding + 0.5553 55.53%
Androgen receptor binding - 0.6885 68.85%
Thyroid receptor binding - 0.5853 58.53%
Glucocorticoid receptor binding - 0.5393 53.93%
Aromatase binding - 0.5342 53.42%
PPAR gamma + 0.5474 54.74%
Honey bee toxicity - 0.9092 90.92%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5327 53.27%
Fish aquatic toxicity - 0.5767 57.67%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.92% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.66% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.72% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.27% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.63% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.32% 92.08%
CHEMBL221 P23219 Cyclooxygenase-1 92.53% 90.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.52% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 89.48% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.23% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.09% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.95% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.33% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.55% 85.94%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 86.46% 92.32%
CHEMBL226 P30542 Adenosine A1 receptor 85.83% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.70% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.04% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 84.98% 89.63%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.53% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.24% 97.47%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.22% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.92% 96.47%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 83.30% 97.15%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.91% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.43% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.24% 91.81%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.17% 89.34%
CHEMBL2885 P07451 Carbonic anhydrase III 81.52% 87.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.04% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 80.91% 93.18%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.44% 80.33%

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.
There are no matching plants.

Cross-Links

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PubChem 129725199
LOTUS LTS0141150
wikiData Q105282635