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Oxaleimide F

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 24f8197c-4576-441c-89b9-5079bff38638
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds
IUPAC Name (2R,4S,4aR,5S,6Z,8aS)-6-(2-hydroxypropylidene)-4-methyl-5-[(3R,4S)-4-[(3S)-oct-1-en-3-yl]-2,5-dioxopyrrolidine-3-carbonyl]-7-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H39NO7/c1-5-7-8-9-16(6-2)22-24(27(34)29-26(22)33)25(32)23-19(11-15(4)30)20(31)13-17-12-18(28(35)36)10-14(3)21(17)23/h6,11,14-18,21-24,30H,2,5,7-10,12-13H2,1,3-4H3,(H,35,36)(H,29,33,34)/b19-11+/t14-,15?,16+,17-,18+,21+,22-,23+,24+/m0/s1
InChI Key BXDYEVSEOYSYNE-KXYOGPAWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO7
Molecular Weight 501.60 g/mol
Exact Mass 501.27265258 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 6
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 Oxaleimide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9875 98.75%
Caco-2 - 0.8189 81.89%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.6052 60.52%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9018 90.18%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior - 0.5634 56.34%
P-glycoprotein inhibitior - 0.5352 53.52%
P-glycoprotein substrate + 0.6346 63.46%
CYP3A4 substrate + 0.6479 64.79%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition + 0.5380 53.80%
CYP2C9 inhibition - 0.7723 77.23%
CYP2C19 inhibition - 0.7416 74.16%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition - 0.6934 69.34%
CYP2C8 inhibition - 0.6038 60.38%
CYP inhibitory promiscuity - 0.6528 65.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5243 52.43%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9652 96.52%
Skin irritation - 0.7145 71.45%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4867 48.67%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5426 54.26%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8543 85.43%
Acute Oral Toxicity (c) III 0.5172 51.72%
Estrogen receptor binding + 0.7214 72.14%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding - 0.5687 56.87%
Glucocorticoid receptor binding + 0.8085 80.85%
Aromatase binding + 0.5843 58.43%
PPAR gamma + 0.5562 55.62%
Honey bee toxicity - 0.8348 83.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5435 54.35%
Fish aquatic toxicity + 0.9937 99.37%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.52% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.12% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.53% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.90% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.58% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.42% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.98% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.61% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.23% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.35% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.14% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.96% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.31% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.18% 96.37%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.09% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.90% 90.08%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.04% 92.29%
CHEMBL2996 Q05655 Protein kinase C delta 83.96% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 83.00% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.84% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.79% 89.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.70% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.28% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.12% 85.94%

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 146684544
LOTUS LTS0257924
wikiData Q104947881