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(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(2S)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

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 fbf43032-cc13-4e97-8e82-80fb39a396bd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(2S)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CCl)CC(=CC(=O)N1C(C(=CC1=O)OC)CO)OC)OC
SMILES (Isomeric) CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C\Cl)/C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)CO)/OC)OC
InChI InChI=1S/C30H47ClN2O7/c1-6-7-8-9-11-14-24(38-3)15-12-10-13-16-28(35)32(2)21-23(20-31)17-25(39-4)18-29(36)33-26(22-34)27(40-5)19-30(33)37/h10,12,18-20,24,26,34H,6-9,11,13-17,21-22H2,1-5H3/b12-10+,23-20-,25-18+/t24-,26-/m0/s1
InChI Key NMCDAOMWRMOQIT-UGWFKWFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H47ClN2O7
Molecular Weight 583.20 g/mol
Exact Mass 582.3071795 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(2S)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9696 96.96%
Caco-2 - 0.7292 72.92%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6852 68.52%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8194 81.94%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9876 98.76%
P-glycoprotein inhibitior + 0.8304 83.04%
P-glycoprotein substrate + 0.7348 73.48%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8751 87.51%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.8959 89.59%
CYP2C19 inhibition - 0.7996 79.96%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.8309 83.09%
CYP2C8 inhibition + 0.4852 48.52%
CYP inhibitory promiscuity - 0.9672 96.72%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7438 74.38%
Carcinogenicity (trinary) Non-required 0.4696 46.96%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7468 74.68%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5318 53.18%
skin sensitisation - 0.8545 85.45%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6649 66.49%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding + 0.7641 76.41%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding - 0.5203 52.03%
Glucocorticoid receptor binding + 0.7897 78.97%
Aromatase binding + 0.5600 56.00%
PPAR gamma + 0.5484 54.84%
Honey bee toxicity - 0.7774 77.74%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6434 64.34%
Fish aquatic toxicity - 0.4577 45.77%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.12% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.04% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 90.84% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.80% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.36% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.60% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.01% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.42% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.77% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.75% 92.88%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.07% 96.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.82% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.70% 96.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.75% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 82.88% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 82.38% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 82.23% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.20% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.88% 93.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.46% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 80.85% 94.73%

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 44130453
LOTUS LTS0064495
wikiData Q105181695