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2-hydroxy-N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-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 5f82f322-0d93-4938-924b-17940300195f
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]oxyoctadeca-4,8-dien-2-yl]-15-methylhexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H79NO9/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/h7,12,24,28,32-40,42,44-49H,5-6,8-11,13-23,25-27,29-31H2,1-4H3,(H,43,50)
InChI Key QCSVFRXPPCQHAW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H79NO9
Molecular Weight 742.10 g/mol
Exact Mass 741.57548310 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 32

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]oxyoctadeca-4,8-dien-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 - 0.8626 86.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8157 81.57%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9412 94.12%
P-glycoprotein inhibitior + 0.6778 67.78%
P-glycoprotein substrate - 0.6307 63.07%
CYP3A4 substrate + 0.6519 65.19%
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 - 0.7132 71.32%
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 - 0.9084 90.84%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8308 83.08%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.8344 83.44%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6495 64.95%
Acute Oral Toxicity (c) III 0.6641 66.41%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding - 0.5423 54.23%
Thyroid receptor binding - 0.5596 55.96%
Glucocorticoid receptor binding - 0.5219 52.19%
Aromatase binding + 0.5582 55.82%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.8270 82.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6563 65.63%
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 98.34% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.42% 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 96.01% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.68% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.64% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 91.33% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.76% 91.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.45% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.31% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.34% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 87.48% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.03% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.95% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.65% 98.05%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.87% 89.34%
CHEMBL2514 O95665 Neurotensin receptor 2 85.66% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.87% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.69% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.31% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.28% 92.32%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.08% 82.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.96% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.89% 97.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.67% 97.21%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.27% 95.58%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.46% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.35% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.04% 90.71%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.58% 92.78%
CHEMBL237 P41145 Kappa opioid receptor 80.12% 98.10%

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 163011648
LOTUS LTS0003764
wikiData Q105218560