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(9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

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 9d20e22f-b209-4e78-82f1-6cf3cc798072
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Ceramides > Long-chain ceramides
IUPAC Name (9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H67NO3/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-23-28-32-37(41)38-35(33-39)36(40)31-27-24-26-30-34(3)29-25-22-20-11-9-7-5-2/h12-13,15-16,27,30-31,35-36,39-40H,4-11,14,17-26,28-29,32-33H2,1-3H3,(H,38,41)/b13-12-,16-15-,31-27+,34-30+/t35-,36+/m0/s1
InChI Key FROGMNGZNQLQMS-CHVSLXALSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H67NO3
Molecular Weight 573.90 g/mol
Exact Mass 573.51209500 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 12.00
Atomic LogP (AlogP) 10.06
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (9Z,12Z)-N-[(2S,3R,4E,8E)-1,3-dihydroxy-9-methyloctadeca-4,8-dien-2-yl]octadeca-9,12-dienamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9698 96.98%
Caco-2 - 0.8028 80.28%
Blood Brain Barrier + 0.5399 53.99%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7788 77.88%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.7659 76.59%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7608 76.08%
BSEP inhibitior + 0.9558 95.58%
P-glycoprotein inhibitior + 0.6699 66.99%
P-glycoprotein substrate - 0.6567 65.67%
CYP3A4 substrate + 0.5641 56.41%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8417 84.17%
CYP3A4 inhibition - 0.6909 69.09%
CYP2C9 inhibition - 0.5918 59.18%
CYP2C19 inhibition - 0.8204 82.04%
CYP2D6 inhibition + 0.6428 64.28%
CYP1A2 inhibition + 0.7235 72.35%
CYP2C8 inhibition - 0.7154 71.54%
CYP inhibitory promiscuity - 0.6082 60.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6531 65.31%
Eye corrosion - 0.9728 97.28%
Eye irritation - 0.8856 88.56%
Skin irritation - 0.8179 81.79%
Skin corrosion - 0.9650 96.50%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5374 53.74%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5790 57.90%
skin sensitisation - 0.9120 91.20%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7667 76.67%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.5385 53.85%
Acute Oral Toxicity (c) III 0.6176 61.76%
Estrogen receptor binding + 0.7646 76.46%
Androgen receptor binding - 0.7755 77.55%
Thyroid receptor binding - 0.5713 57.13%
Glucocorticoid receptor binding + 0.5852 58.52%
Aromatase binding - 0.5568 55.68%
PPAR gamma + 0.6043 60.43%
Honey bee toxicity - 0.9341 93.41%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6034 60.34%
Fish aquatic toxicity - 0.3882 38.82%

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 99.25% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.87% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 98.37% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 97.29% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.47% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.07% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.03% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.71% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.16% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.85% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.38% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 87.06% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.74% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.59% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.29% 94.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.05% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 85.04% 86.67%
CHEMBL340 P08684 Cytochrome P450 3A4 84.29% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.20% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.05% 96.95%
CHEMBL2535 P11166 Glucose transporter 83.83% 98.75%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.58% 91.81%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.20% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.11% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.78% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.12% 97.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.04% 96.90%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.49% 87.16%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.22% 96.67%

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 11766979
LOTUS LTS0245487
wikiData Q77419833