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[8-Benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

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 12f244e2-a043-48b7-96c3-03d094a5a930
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
SMILES (Canonical) CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)CC(C)C
SMILES (Isomeric) CC1C(C(C(=O)OCC(C(=O)O1)NC(=O)C2=NC=CC(=C2O)OC)CC3=CC=CC=C3)OC(=O)CC(C)C
InChI InChI=1S/C27H32N2O9/c1-15(2)12-21(30)38-24-16(3)37-27(34)19(29-25(32)22-23(31)20(35-4)10-11-28-22)14-36-26(33)18(24)13-17-8-6-5-7-9-17/h5-11,15-16,18-19,24,31H,12-14H2,1-4H3,(H,29,32)
InChI Key ISHRABPLRWRZQX-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C27H32N2O9
Molecular Weight 528.50 g/mol
Exact Mass 528.21078060 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

2D Structure

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2D Structure of [8-Benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6847 68.47%
Caco-2 - 0.7338 73.38%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.5012 50.12%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.8098 80.98%
P-glycoprotein substrate + 0.7595 75.95%
CYP3A4 substrate + 0.6782 67.82%
CYP2C9 substrate + 0.6070 60.70%
CYP2D6 substrate - 0.8696 86.96%
CYP3A4 inhibition + 0.5130 51.30%
CYP2C9 inhibition - 0.6455 64.55%
CYP2C19 inhibition - 0.8291 82.91%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.7306 73.06%
CYP2C8 inhibition + 0.6225 62.25%
CYP inhibitory promiscuity - 0.5463 54.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6278 62.78%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9605 96.05%
Skin irritation - 0.8312 83.12%
Skin corrosion - 0.9494 94.94%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8429 84.29%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5589 55.89%
skin sensitisation - 0.8877 88.77%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8510 85.10%
Acute Oral Toxicity (c) III 0.6789 67.89%
Estrogen receptor binding + 0.6475 64.75%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding + 0.6078 60.78%
Glucocorticoid receptor binding + 0.7798 77.98%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6875 68.75%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5151 51.51%
Fish aquatic toxicity - 0.3880 38.80%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.97% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 95.16% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL2581 P07339 Cathepsin D 91.49% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.04% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.19% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.46% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.08% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 86.58% 90.20%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.46% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.37% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL2535 P11166 Glucose transporter 83.99% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.76% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.44% 89.00%
CHEMBL3891 P07384 Calpain 1 82.34% 93.04%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.60% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.36% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.34% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 80.25% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.23% 95.89%

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 468594
LOTUS LTS0151262
wikiData Q77572587