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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-methoxytetradec-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 c9efe643-db36-47d9-af5e-4b8179ca4ba5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
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-methoxytetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)NCC(=CCl)CC(=CC(=O)N1C(C(=CC1=O)OC)CO)OC)OC
SMILES (Isomeric) CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C\Cl)/C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)CO)/OC)OC
InChI InChI=1S/C29H45ClN2O7/c1-5-6-7-8-10-13-23(37-2)14-11-9-12-15-27(34)31-20-22(19-30)16-24(38-3)17-28(35)32-25(21-33)26(39-4)18-29(32)36/h9,11,17-19,23,25,33H,5-8,10,12-16,20-21H2,1-4H3,(H,31,34)/b11-9+,22-19-,24-17+/t23-,25-/m0/s1
InChI Key QAVVYSDJFMRAQB-KPACNGSASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45ClN2O7
Molecular Weight 569.10 g/mol
Exact Mass 568.2915295 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 7
H-Bond Donor 2
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-methoxytetradec-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 + 0.9802 98.02%
Caco-2 - 0.7518 75.18%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7174 71.74%
OATP2B1 inhibitior - 0.7095 70.95%
OATP1B1 inhibitior + 0.8164 81.64%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7041 70.41%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.8081 80.81%
P-glycoprotein substrate + 0.7187 71.87%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.7590 75.90%
CYP2C9 inhibition - 0.8802 88.02%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition - 0.8806 88.06%
CYP1A2 inhibition - 0.8182 81.82%
CYP2C8 inhibition + 0.5568 55.68%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.5133 51.33%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7738 77.38%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7042 70.42%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5603 56.03%
skin sensitisation - 0.8697 86.97%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4836 48.36%
Acute Oral Toxicity (c) III 0.6167 61.67%
Estrogen receptor binding + 0.7475 74.75%
Androgen receptor binding + 0.6864 68.64%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7266 72.66%
Aromatase binding + 0.5632 56.32%
PPAR gamma + 0.5375 53.75%
Honey bee toxicity - 0.8295 82.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6634 66.34%
Fish aquatic toxicity - 0.3737 37.37%

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 99.44% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.54% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.23% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.08% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.50% 92.88%
CHEMBL230 P35354 Cyclooxygenase-2 91.01% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.25% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.63% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.10% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.41% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.29% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.12% 96.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.91% 96.25%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.66% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 83.22% 98.03%
CHEMBL1781 P11387 DNA topoisomerase I 82.68% 97.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.63% 94.75%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.45% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.04% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.36% 89.34%
CHEMBL2996 Q05655 Protein kinase C delta 80.70% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.58% 94.33%

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 44129782
LOTUS LTS0257029
wikiData Q105217644