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Cer(d18:1/24:1(15Z))

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 629a13ae-e7c3-4d1a-8c50-76071d0a5212
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Ceramides
IUPAC Name (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
SMILES (Canonical) CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O
SMILES (Isomeric) CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1
InChI Key VJSBNBBOSZJDKB-KPEYJIHVSA-N
Popularity 85 references in papers

Physical and Chemical Properties

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Molecular Formula C42H81NO3
Molecular Weight 648.10 g/mol
Exact Mass 647.62164545 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 16.30
Atomic LogP (AlogP) 12.46
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 37

Synonyms

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54164-50-0
C24:1 Ceramide
Cer(d18:1/24:1(15Z))
C24:1 Cer
C24:1-Ceramide
N-Nervonoyl-D-sphingosine
N-nervonyl-sphingosine
N-nervonoyl-D-erythro-sphingosine
N-(15Z-tetracosenoyl)-sphing-4-enine
(Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Cer(d18:1/24:1(15Z))

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8225 82.25%
OATP2B1 inhibitior - 0.5665 56.65%
OATP1B1 inhibitior + 0.8416 84.16%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8629 86.29%
BSEP inhibitior + 0.7996 79.96%
P-glycoprotein inhibitior + 0.6215 62.15%
P-glycoprotein substrate - 0.8388 83.88%
CYP3A4 substrate - 0.5277 52.77%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8417 84.17%
CYP3A4 inhibition - 0.7704 77.04%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.8536 85.36%
CYP2D6 inhibition + 0.8449 84.49%
CYP1A2 inhibition + 0.8704 87.04%
CYP2C8 inhibition - 0.8848 88.48%
CYP inhibitory promiscuity - 0.6867 68.67%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7039 70.39%
Eye corrosion - 0.9685 96.85%
Eye irritation - 0.8513 85.13%
Skin irritation - 0.8416 84.16%
Skin corrosion - 0.9765 97.65%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6948 69.48%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6165 61.65%
skin sensitisation - 0.9342 93.42%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity - 0.7451 74.51%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity + 0.5174 51.74%
Acute Oral Toxicity (c) III 0.5901 59.01%
Estrogen receptor binding + 0.6333 63.33%
Androgen receptor binding - 0.8515 85.15%
Thyroid receptor binding - 0.5492 54.92%
Glucocorticoid receptor binding - 0.4851 48.51%
Aromatase binding - 0.6346 63.46%
PPAR gamma + 0.5987 59.87%
Honey bee toxicity - 0.9720 97.20%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6234 62.34%
Fish aquatic toxicity - 0.4656 46.56%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.32% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.82% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.79% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.68% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.91% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.78% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.92% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.23% 85.94%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.47% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.09% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.93% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.88% 91.81%
CHEMBL2664 P23526 Adenosylhomocysteinase 86.60% 86.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.31% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 86.01% 98.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.15% 96.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.15% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.01% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.90% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.21% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.13% 91.24%
CHEMBL1781 P11387 DNA topoisomerase I 83.89% 97.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 83.49% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 83.26% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.16% 91.19%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 82.93% 96.67%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.63% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.39% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.36% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 80.87% 94.73%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 80.35% 89.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.18% 96.00%

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 5283568
LOTUS LTS0199244
wikiData Q27144679