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2-hydroxy-N-[3-hydroxy-10-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,9-dien-2-yl]octadecanamide

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 674fb623-e85e-41e4-96b6-fb9d7fd7f286
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name 2-hydroxy-N-[3-hydroxy-10-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,9-dien-2-yl]octadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H81NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-27-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-26-23-22-25-29-34(3)28-24-20-11-9-7-5-2/h26,29-30,35-41,43,45-50H,4-25,27-28,31-33H2,1-3H3,(H,44,51)
InChI Key NKHXXBARFABFNY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H81NO9
Molecular Weight 756.10 g/mol
Exact Mass 755.59113316 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 11.30
Atomic LogP (AlogP) 7.30
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-10-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,9-dien-2-yl]octadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7659 76.59%
OATP2B1 inhibitior - 0.5666 56.66%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8954 89.54%
P-glycoprotein inhibitior + 0.6636 66.36%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6797 67.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.4739 47.39%
CYP inhibitory promiscuity - 0.8504 85.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6810 68.10%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8326 83.26%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5756 57.56%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.7744 77.44%
Androgen receptor binding + 0.5211 52.11%
Thyroid receptor binding - 0.5821 58.21%
Glucocorticoid receptor binding - 0.4668 46.68%
Aromatase binding + 0.5812 58.12%
PPAR gamma + 0.6216 62.16%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5402 54.02%
Fish aquatic toxicity + 0.6688 66.88%

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 99.02% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.86% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.47% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.69% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.55% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.40% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 93.85% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 93.84% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.78% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.31% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.28% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.60% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.48% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.59% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.00% 96.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.22% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.05% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.71% 95.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.54% 92.32%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.35% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 84.05% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.95% 89.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.60% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.42% 89.34%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.78% 85.94%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.25% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.19% 95.50%
CHEMBL299 P17252 Protein kinase C alpha 80.81% 98.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.43% 95.50%

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 76047293
LOTUS LTS0162158
wikiData Q104172589