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3,4,5-Trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid

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 da42c77a-3f39-4425-a4f5-71fae52fc6f1
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name 3,4,5-trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC(C(COC1C(C(C(C(O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O
InChI InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)
InChI Key IRPOZWRRAFKYMQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H73NO9
Molecular Weight 688.00 g/mol
Exact Mass 687.52853291 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 6.92
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 32

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,5-Trihydroxy-6-[3-hydroxy-2-(tetradecanoylamino)octadecoxy]oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6469 64.69%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8071 80.71%
OATP2B1 inhibitior - 0.5589 55.89%
OATP1B1 inhibitior + 0.9053 90.53%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4728 47.28%
P-glycoprotein inhibitior + 0.6266 62.66%
P-glycoprotein substrate - 0.6888 68.88%
CYP3A4 substrate + 0.6011 60.11%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.7610 76.10%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.8964 89.64%
CYP1A2 inhibition - 0.9292 92.92%
CYP2C8 inhibition - 0.7144 71.44%
CYP inhibitory promiscuity - 0.9271 92.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.7215 72.15%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8883 88.83%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9605 96.05%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5151 51.51%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6191 61.91%
skin sensitisation - 0.8954 89.54%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.5646 56.46%
Acute Oral Toxicity (c) III 0.6873 68.73%
Estrogen receptor binding + 0.7131 71.31%
Androgen receptor binding - 0.6502 65.02%
Thyroid receptor binding - 0.5963 59.63%
Glucocorticoid receptor binding - 0.5905 59.05%
Aromatase binding + 0.6382 63.82%
PPAR gamma + 0.5594 55.94%
Honey bee toxicity - 0.9151 91.51%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5375 53.75%
Fish aquatic toxicity + 0.6906 69.06%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.57% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.84% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.81% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.42% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 94.13% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 91.65% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.55% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.53% 92.86%
CHEMBL3401 O75469 Pregnane X receptor 90.32% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.10% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.79% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.60% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.46% 100.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 88.22% 97.34%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.08% 85.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.14% 85.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.97% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.90% 96.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.74% 95.93%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.71% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.59% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.57% 94.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.31% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.26% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.33% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.20% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.13% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.07% 96.90%

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 22907753
LOTUS LTS0104967
wikiData Q104169049