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4-[6-[20-(3-Acetamido-3-carboxypropoxy)-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid

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 bd360fdb-05e4-47d9-8fc6-15c2e8eacc33
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 4-[6-[20-(3-acetamido-3-carboxypropoxy)-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid
SMILES (Canonical) CC(CC=CCCC(CC=CC=CC=CC=CC=CC=CC1=CC(=C(C(=O)O1)CCC(C(=O)O)N)O)O)OCCC(C(=O)O)NC(=O)C
SMILES (Isomeric) CC(CC=CCCC(CC=CC=CC=CC=CC=CC=CC1=CC(=C(C(=O)O1)CCC(C(=O)O)N)O)O)OCCC(C(=O)O)NC(=O)C
InChI InChI=1S/C36H48N2O10/c1-26(47-24-23-32(35(44)45)38-27(2)39)17-13-12-15-19-28(40)18-14-10-8-6-4-3-5-7-9-11-16-20-29-25-33(41)30(36(46)48-29)21-22-31(37)34(42)43/h3-14,16,20,25-26,28,31-32,40-41H,15,17-19,21-24,37H2,1-2H3,(H,38,39)(H,42,43)(H,44,45)
InChI Key NHHXOQXQYBQILS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N2O10
Molecular Weight 668.80 g/mol
Exact Mass 668.33089573 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[6-[20-(3-Acetamido-3-carboxypropoxy)-14-hydroxyhenicosa-1,3,5,7,9,11,17-heptaenyl]-4-hydroxy-2-oxopyran-3-yl]-2-aminobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7546 75.46%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8861 88.61%
OATP2B1 inhibitior - 0.7121 71.21%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9708 97.08%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.6390 63.90%
CYP3A4 substrate + 0.6627 66.27%
CYP2C9 substrate + 0.8014 80.14%
CYP2D6 substrate - 0.8484 84.84%
CYP3A4 inhibition - 0.5932 59.32%
CYP2C9 inhibition - 0.9293 92.93%
CYP2C19 inhibition - 0.7497 74.97%
CYP2D6 inhibition - 0.8573 85.73%
CYP1A2 inhibition - 0.8023 80.23%
CYP2C8 inhibition + 0.5436 54.36%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6641 66.41%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.8075 80.75%
Skin corrosion - 0.9506 95.06%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7033 70.33%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5841 58.41%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7083 70.83%
Acute Oral Toxicity (c) III 0.6831 68.31%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding + 0.5431 54.31%
Glucocorticoid receptor binding + 0.6804 68.04%
Aromatase binding - 0.5641 56.41%
PPAR gamma + 0.6931 69.31%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9351 93.51%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.29% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.54% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.24% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 92.81% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.69% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.67% 92.29%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.10% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.62% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.42% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.49% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.23% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.10% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.43% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.83% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.05% 89.34%
CHEMBL236 P41143 Delta opioid receptor 82.60% 99.35%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.87% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.35% 86.92%

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 76213214
LOTUS LTS0162909
wikiData Q104172512