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[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylpentanoate

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 e9a56235-a178-4d53-a1c7-ae6835274078
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40N2O9/c1-7-16(4)13-23(32)39-22-14-37-28(36)24(17(5)38-27(35)19(22)12-11-15(2)3)30-26(34)20-9-8-10-21(25(20)33)29-18(6)31/h8-10,15-17,19,22,24,33H,7,11-14H2,1-6H3,(H,29,31)(H,30,34)/t16?,17-,19-,22+,24+/m1/s1
InChI Key QJMIKAOAOANZIG-AETPDIEFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40N2O9
Molecular Weight 548.60 g/mol
Exact Mass 548.27338086 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-2-methyl-8-(3-methylbutyl)-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5093 50.93%
Caco-2 - 0.7968 79.68%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7817 78.17%
OATP2B1 inhibitior - 0.8559 85.59%
OATP1B1 inhibitior + 0.7689 76.89%
OATP1B3 inhibitior - 0.2997 29.97%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7717 77.17%
P-glycoprotein inhibitior + 0.6532 65.32%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.6668 66.68%
CYP2C9 substrate + 0.8087 80.87%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.6774 67.74%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8668 86.68%
CYP2D6 inhibition - 0.9173 91.73%
CYP1A2 inhibition - 0.8546 85.46%
CYP2C8 inhibition + 0.4491 44.91%
CYP inhibitory promiscuity - 0.8573 85.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7109 71.09%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9442 94.42%
Skin irritation - 0.8207 82.07%
Skin corrosion - 0.9501 95.01%
Ames mutagenesis - 0.5278 52.78%
Human Ether-a-go-go-Related Gene inhibition - 0.5675 56.75%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5898 58.98%
skin sensitisation - 0.8436 84.36%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7419 74.19%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6819 68.19%
Acute Oral Toxicity (c) III 0.7607 76.07%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.7171 71.71%
Thyroid receptor binding + 0.6013 60.13%
Glucocorticoid receptor binding + 0.7644 76.44%
Aromatase binding + 0.6755 67.55%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.8416 84.16%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9830 98.30%

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
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.31% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.13% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.88% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 89.77% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.39% 89.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.89% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.84% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.87% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.23% 89.50%
CHEMBL3776 Q14790 Caspase-8 85.66% 97.06%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.36% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.95% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.86% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.59% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.05% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.86% 97.09%
CHEMBL3308 P55212 Caspase-6 83.68% 97.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.10% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.12% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.94% 95.89%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.10% 85.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.69% 89.00%

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 163112660
LOTUS LTS0254264
wikiData Q105222755