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Oxaleimide C

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 507aa5fc-c44c-4a8d-b8a4-856d650957a3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,2R,3aS,5R,7S,7aR)-2-[(E)-but-2-enoyl]-2-hydroxy-7-methyl-1-(6-methyl-1,3-dioxo-7-pentyl-6H-pyrano[3,4-c]pyrrol-4-yl)-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H37NO7/c1-5-7-8-10-18-15(4)36-24(22-21(18)25(31)29-26(22)32)23-20-14(3)11-16(27(33)34)12-17(20)13-28(23,35)19(30)9-6-2/h6,9,14-17,20,23,35H,5,7-8,10-13H2,1-4H3,(H,33,34)(H,29,31,32)/b9-6+/t14-,15?,16+,17-,20+,23+,28-/m0/s1
InChI Key USMNCSQHYGXZNF-QIXKEHPWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H37NO7
Molecular Weight 499.60 g/mol
Exact Mass 499.25700252 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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(1S,2R,3aS,5R,7S,7aR)-2-[(E)-but-2-enoyl]-2-hydroxy-7-methyl-1-(6-methyl-1,3-dioxo-7-pentyl-6H-pyrano[3,4-c]pyrrol-4-yl)-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
(1S,2R,3aS,5R,7S,7aR)-2-((E)-but-2-enoyl)-2-hydroxy-7-methyl-1-(6-methyl-1,3-dioxo-7-pentyl-6H-pyrano(3,4-c)pyrrol-4-yl)-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
RefChem:168789
CHEBI:219092

2D Structure

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2D Structure of Oxaleimide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9864 98.64%
Caco-2 - 0.7234 72.34%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6273 62.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8527 85.27%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9295 92.95%
P-glycoprotein inhibitior + 0.6040 60.40%
P-glycoprotein substrate + 0.6307 63.07%
CYP3A4 substrate + 0.6707 67.07%
CYP2C9 substrate - 0.8042 80.42%
CYP2D6 substrate - 0.9025 90.25%
CYP3A4 inhibition - 0.6224 62.24%
CYP2C9 inhibition - 0.8437 84.37%
CYP2C19 inhibition - 0.8371 83.71%
CYP2D6 inhibition - 0.9489 94.89%
CYP1A2 inhibition - 0.8159 81.59%
CYP2C8 inhibition + 0.5755 57.55%
CYP inhibitory promiscuity - 0.7714 77.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4827 48.27%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9478 94.78%
Skin irritation - 0.6374 63.74%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5884 58.84%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8478 84.78%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5277 52.77%
Acute Oral Toxicity (c) III 0.4280 42.80%
Estrogen receptor binding + 0.6845 68.45%
Androgen receptor binding + 0.8089 80.89%
Thyroid receptor binding - 0.5296 52.96%
Glucocorticoid receptor binding + 0.8204 82.04%
Aromatase binding + 0.6500 65.00%
PPAR gamma + 0.6209 62.09%
Honey bee toxicity - 0.8637 86.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6310 63.10%
Fish aquatic toxicity + 0.9677 96.77%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.47% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 97.98% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 95.87% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.82% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.67% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 91.14% 95.72%
CHEMBL2581 P07339 Cathepsin D 90.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.67% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.48% 100.00%
CHEMBL3045 P05771 Protein kinase C beta 87.88% 97.63%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.72% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.05% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.68% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 85.24% 98.59%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.09% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 83.57% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.39% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.08% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.14% 97.79%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.98% 95.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.83% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.37% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.98% 92.88%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.63% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 80.42% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.42% 96.00%

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 146684539
LOTUS LTS0134616
wikiData Q105278298