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Oxaleimide G

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 64bb86dd-4f10-4343-a6a7-eaa43d01e333
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds
IUPAC Name (2R,4S,4aR,5S,6Z,8aS)-4-methyl-5-[(3R,4S)-4-[(3S)-oct-1-en-3-yl]-2,5-dioxopyrrolidine-3-carbonyl]-7-oxo-6-propylidene-1,2,3,4,4a,5,8,8a-octahydronaphthalene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H39NO6/c1-5-8-9-11-16(7-3)22-24(27(33)29-26(22)32)25(31)23-19(10-6-2)20(30)14-17-13-18(28(34)35)12-15(4)21(17)23/h7,10,15-18,21-24H,3,5-6,8-9,11-14H2,1-2,4H3,(H,34,35)(H,29,32,33)/b19-10+/t15-,16+,17-,18+,21+,22-,23+,24+/m0/s1
InChI Key JNEWSSBUKMKPOS-XDPKIIJNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H39NO6
Molecular Weight 485.60 g/mol
Exact Mass 485.27773796 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oxaleimide G

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 - 0.8081 80.81%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.6052 60.52%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9018 90.18%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.7814 78.14%
P-glycoprotein inhibitior - 0.4816 48.16%
P-glycoprotein substrate + 0.6111 61.11%
CYP3A4 substrate + 0.6549 65.49%
CYP2C9 substrate - 0.7850 78.50%
CYP2D6 substrate - 0.9015 90.15%
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 - 0.5585 55.85%
CYP inhibitory promiscuity - 0.6528 65.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5243 52.43%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9688 96.88%
Skin irritation - 0.7145 71.45%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.8700 87.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3859 38.59%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8460 84.60%
Acute Oral Toxicity (c) III 0.5172 51.72%
Estrogen receptor binding + 0.6572 65.72%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding - 0.5913 59.13%
Glucocorticoid receptor binding + 0.7983 79.83%
Aromatase binding - 0.5064 50.64%
PPAR gamma - 0.4865 48.65%
Honey bee toxicity - 0.8259 82.59%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5910 59.10%
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 98.24% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 96.10% 98.03%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.95% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.30% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.89% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.65% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.44% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.51% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.46% 96.47%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.85% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 87.66% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.04% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.04% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.76% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.21% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.10% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.45% 85.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.45% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.21% 93.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.71% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 82.50% 92.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.44% 97.79%
CHEMBL1902 P62942 FK506-binding protein 1A 81.38% 97.05%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.97% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 80.64% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.38% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.25% 99.23%

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 146684545
LOTUS LTS0263887
wikiData Q105131871