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2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

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 8822f6a4-6ce3-4f7f-8c76-0b81c6707d5d
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O
InChI InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)
InChI Key RHRWRRHWGAOQBC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H85NO9
Molecular Weight 772.10 g/mol
Exact Mass 771.62243329 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 12.70
Atomic LogP (AlogP) 7.92
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 37

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5446 54.46%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7599 75.99%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7767 77.67%
P-glycoprotein inhibitior + 0.6528 65.28%
P-glycoprotein substrate - 0.6916 69.16%
CYP3A4 substrate + 0.6441 64.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6831 68.31%
CYP2C9 inhibition - 0.9257 92.57%
CYP2C19 inhibition - 0.8752 87.52%
CYP2D6 inhibition - 0.8066 80.66%
CYP1A2 inhibition - 0.8743 87.43%
CYP2C8 inhibition - 0.6654 66.54%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7098 70.98%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9112 91.12%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9553 95.53%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8057 80.57%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8325 83.25%
skin sensitisation - 0.8789 87.89%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5167 51.67%
Acute Oral Toxicity (c) III 0.6732 67.32%
Estrogen receptor binding + 0.7411 74.11%
Androgen receptor binding - 0.5257 52.57%
Thyroid receptor binding - 0.6410 64.10%
Glucocorticoid receptor binding - 0.5577 55.77%
Aromatase binding + 0.5839 58.39%
PPAR gamma + 0.6068 60.68%
Honey bee toxicity - 0.8670 86.70%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5171 51.71%
Fish aquatic toxicity - 0.4074 40.74%

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
CHEMBL2581 P07339 Cathepsin D 98.82% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.50% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.39% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.83% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.57% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.59% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.22% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 92.30% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.42% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 90.65% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.51% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.23% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 89.96% 90.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.94% 85.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.66% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.17% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.76% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.55% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.24% 82.50%
CHEMBL230 P35354 Cyclooxygenase-2 86.71% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.18% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.78% 92.88%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.15% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 83.77% 83.82%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.39% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 83.12% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.38% 89.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.07% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.06% 95.50%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.34% 97.47%

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.
Glycine max
Oryza sativa

Cross-Links

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PubChem 163065585
LOTUS LTS0020710
wikiData Q104196609