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Semiplenamide E

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 7a5c8058-a7de-46fa-ac8b-ca246ff52ee8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] acetate
SMILES (Canonical) CCCCCCCCCCCCCCCC=C(C)C(=O)NC(C)COC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCC/C=C(\C)/C(=O)N[C@@H](C)COC(=O)C
InChI InChI=1S/C24H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(2)24(27)25-22(3)20-28-23(4)26/h19,22H,5-18,20H2,1-4H3,(H,25,27)/b21-19+/t22-/m0/s1
InChI Key HMEVPMUFHLUBFU-KGAYOUTBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H45NO3
Molecular Weight 395.60 g/mol
Exact Mass 395.33994430 g/mol
Topological Polar Surface Area (TPSA) 55.40 Ų
XlogP 8.50
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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[(2S)-2-[[(E)-2-methyloctadec-2-enoyl]amino]propyl] Acetate
(2S)-2-[(2E)-2-METHYLOCTADEC-2-ENAMIDO]PROPYL ACETATE
(2S)-2-((2E)-2-methyloctadec-2-enamido)propyl acetate
((2S)-2-(((E)-2-methyloctadec-2-enoyl)amino)propyl) acetate
(2E)-N-((2S)-1-(Acetyloxy)propan-2-yl)-2-methyloctadec-2-enimidate
(2E)-N-[(2S)-1-(Acetyloxy)propan-2-yl]-2-methyloctadec-2-enimidate
RefChem:182356
630100-45-7
CHEMBL465163
CHEBI:208229
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Semiplenamide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.5449 54.49%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7085 70.85%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8772 87.72%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.7272 72.72%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6743 67.43%
P-glycoprotein inhibitior + 0.5862 58.62%
P-glycoprotein substrate - 0.7348 73.48%
CYP3A4 substrate + 0.5216 52.16%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.7693 76.93%
CYP2C9 inhibition - 0.6739 67.39%
CYP2C19 inhibition - 0.5854 58.54%
CYP2D6 inhibition - 0.8650 86.50%
CYP1A2 inhibition - 0.5813 58.13%
CYP2C8 inhibition - 0.9191 91.91%
CYP inhibitory promiscuity + 0.6565 65.65%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6023 60.23%
Eye corrosion - 0.9439 94.39%
Eye irritation - 0.6849 68.49%
Skin irritation - 0.6836 68.36%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6838 68.38%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8722 87.22%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5304 53.04%
Acute Oral Toxicity (c) III 0.5547 55.47%
Estrogen receptor binding - 0.7672 76.72%
Androgen receptor binding - 0.7015 70.15%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5906 59.06%
Aromatase binding - 0.6841 68.41%
PPAR gamma + 0.5802 58.02%
Honey bee toxicity - 0.9617 96.17%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6424 64.24%
Fish aquatic toxicity + 0.9802 98.02%

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 97.80% 89.63%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.12% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.79% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.44% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.75% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.55% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.78% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.86% 97.21%
CHEMBL240 Q12809 HERG 90.40% 89.76%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.21% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.93% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.58% 94.73%
CHEMBL299 P17252 Protein kinase C alpha 87.99% 98.03%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.64% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 87.20% 87.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.67% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.43% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.32% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.94% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.87% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.58% 94.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.37% 92.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.89% 96.95%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.57% 90.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.47% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.31% 91.19%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.95% 91.81%

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 11463588
LOTUS LTS0030294
wikiData Q77517247