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(2s,2'r,3r,4e,8e)-n-2'-Hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

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 6b9c7d25-3045-429a-8ee3-edea073ee5b0
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Ceramides
IUPAC Name (2R)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]-2-hydroxyhexadecanamide
SMILES (Canonical) CCCCCCCCCCCCCCC(C(=O)NC(CO)C(C=CCCC=C(C)CCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
InChI InChI=1S/C35H67NO4/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-34(39)35(40)36-32(30-37)33(38)28-25-21-23-27-31(3)26-22-19-17-11-9-7-5-2/h25,27-28,32-34,37-39H,4-24,26,29-30H2,1-3H3,(H,36,40)/b28-25+,31-27+/t32-,33+,34+/m0/s1
InChI Key ZVEQCJWYRWKARO-IPGBNYNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H67NO4
Molecular Weight 565.90 g/mol
Exact Mass 565.50700962 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 11.80
Atomic LogP (AlogP) 8.70
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2s,2'r,3r,4e,8e)-n-2'-Hydroxyhexadecanoyl-2-amino-9-methyl-4,8-octadecadiene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9047 90.47%
Caco-2 - 0.8444 84.44%
Blood Brain Barrier + 0.5399 53.99%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7569 75.69%
OATP2B1 inhibitior - 0.5643 56.43%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7608 76.08%
BSEP inhibitior + 0.8797 87.97%
P-glycoprotein inhibitior + 0.5773 57.73%
P-glycoprotein substrate - 0.5936 59.36%
CYP3A4 substrate + 0.5758 57.58%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8417 84.17%
CYP3A4 inhibition - 0.6926 69.26%
CYP2C9 inhibition - 0.6994 69.94%
CYP2C19 inhibition - 0.8242 82.42%
CYP2D6 inhibition - 0.5564 55.64%
CYP1A2 inhibition + 0.5262 52.62%
CYP2C8 inhibition - 0.8005 80.05%
CYP inhibitory promiscuity - 0.7628 76.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6830 68.30%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.8664 86.64%
Skin irritation - 0.8213 82.13%
Skin corrosion - 0.9699 96.99%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3910 39.10%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.6587 65.87%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.6645 66.45%
Acute Oral Toxicity (c) III 0.6345 63.45%
Estrogen receptor binding + 0.6384 63.84%
Androgen receptor binding - 0.6330 63.30%
Thyroid receptor binding - 0.6117 61.17%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6159 61.59%
PPAR gamma - 0.5093 50.93%
Honey bee toxicity - 0.9239 92.39%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6298 62.98%
Fish aquatic toxicity - 0.4040 40.40%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.82% 92.08%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.01% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.19% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.90% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.66% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.41% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.96% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.59% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.37% 91.81%
CHEMBL340 P08684 Cytochrome P450 3A4 89.10% 91.19%
CHEMBL4040 P28482 MAP kinase ERK2 88.04% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.99% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 86.69% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.55% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.46% 100.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.36% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.93% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 85.61% 89.63%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.54% 92.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.11% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.73% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 83.90% 98.03%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.52% 97.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.36% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.07% 96.90%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.17% 96.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.94% 98.75%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.20% 98.57%
CHEMBL3238 P23786 Carnitine palmitoyltransferase 2 80.81% 94.05%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.67% 96.67%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.58% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.51% 96.47%
CHEMBL2514 O95665 Neurotensin receptor 2 80.35% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.29% 89.50%

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 101165042
LOTUS LTS0036476
wikiData Q105384242