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2-hydroxy-N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-15-methylhexadecanamide

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 55004d92-ecab-4eb4-92ac-54fffacf7274
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name 2-hydroxy-N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-15-methylhexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H81NO9/c1-32(2)26-22-18-14-10-6-5-7-12-16-20-24-28-35(45)34(31-51-42-40(49)39(48)38(47)37(30-44)52-42)43-41(50)36(46)29-25-21-17-13-9-8-11-15-19-23-27-33(3)4/h24,28,32-40,42,44-49H,5-23,25-27,29-31H2,1-4H3,(H,43,50)
InChI Key JJEFDTBMGAMRDC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H81NO9
Molecular Weight 744.10 g/mol
Exact Mass 743.59113316 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 11.00
Atomic LogP (AlogP) 6.85
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 33

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-15-methylhexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6084 60.84%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9070 90.70%
P-glycoprotein inhibitior + 0.6731 67.31%
P-glycoprotein substrate - 0.6638 66.38%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.6583 65.83%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.9034 90.34%
CYP2D6 inhibition - 0.8611 86.11%
CYP1A2 inhibition - 0.9223 92.23%
CYP2C8 inhibition - 0.7473 74.73%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6850 68.50%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8089 80.89%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8344 83.44%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6132 61.32%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.7638 76.38%
Androgen receptor binding - 0.5349 53.49%
Thyroid receptor binding - 0.5831 58.31%
Glucocorticoid receptor binding - 0.5482 54.82%
Aromatase binding + 0.6144 61.44%
PPAR gamma + 0.6462 64.62%
Honey bee toxicity - 0.8283 82.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7063 70.63%
Fish aquatic toxicity - 0.4228 42.28%

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 98.26% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.01% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.75% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.00% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.68% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.63% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 91.02% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.45% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.31% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.31% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.34% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.66% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 87.17% 92.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.76% 98.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.87% 89.34%
CHEMBL2514 O95665 Neurotensin receptor 2 85.66% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.05% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 84.97% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.87% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.61% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.31% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.96% 92.88%
CHEMBL4040 P28482 MAP kinase ERK2 83.79% 83.82%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.50% 92.32%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.36% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.68% 97.47%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.46% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.26% 95.50%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.58% 92.78%

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 162978176
LOTUS LTS0100721
wikiData Q105129594