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Oxaleimide B

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 bad7e2fb-9832-4296-9ea0-22727b9e1261
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (1S,2R,3aS,5R,7S,7aR)-2-[(E)-but-2-enoyl]-2-hydroxy-7-methyl-1-[(3R,4S)-4-[(3S)-oct-1-en-3-yl]-2,5-dioxopyrrolidine-3-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroindene-5-carboxylic acid
SMILES (Canonical) CCCCCC(C=C)C1C(C(=O)NC1=O)C(=O)C2C3C(CC(CC3CC2(C(=O)C=CC)O)C(=O)O)C
SMILES (Isomeric) CCCCC[C@@H](C=C)[C@H]1[C@@H](C(=O)NC1=O)C(=O)[C@H]2[C@@H]3[C@H](C[C@H](C[C@H]3C[C@@]2(C(=O)/C=C/C)O)C(=O)O)C
InChI InChI=1S/C28H39NO7/c1-5-8-9-11-16(7-3)21-22(26(33)29-25(21)32)24(31)23-20-15(4)12-17(27(34)35)13-18(20)14-28(23,36)19(30)10-6-2/h6-7,10,15-18,20-23,36H,3,5,8-9,11-14H2,1-2,4H3,(H,34,35)(H,29,32,33)/b10-6+/t15-,16+,17+,18-,20+,21-,22+,23+,28-/m0/s1
InChI Key ZDFATJVUYACAIY-XKXOJCJYSA-N
Popularity 1 reference 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 4.30
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Oxaleimide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9767 97.67%
Caco-2 - 0.8313 83.13%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4781 47.81%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8661 86.61%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9011 90.11%
P-glycoprotein inhibitior - 0.5266 52.66%
P-glycoprotein substrate + 0.5969 59.69%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9067 90.67%
CYP3A4 inhibition - 0.5722 57.22%
CYP2C9 inhibition - 0.8333 83.33%
CYP2C19 inhibition - 0.7921 79.21%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.8173 81.73%
CYP2C8 inhibition + 0.4466 44.66%
CYP inhibitory promiscuity - 0.8534 85.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9679 96.79%
Skin irritation - 0.6629 66.29%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4468 44.68%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5801 58.01%
skin sensitisation - 0.8604 86.04%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7833 78.33%
Acute Oral Toxicity (c) III 0.4954 49.54%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.7767 77.67%
Thyroid receptor binding - 0.5340 53.40%
Glucocorticoid receptor binding + 0.7951 79.51%
Aromatase binding + 0.6288 62.88%
PPAR gamma + 0.5356 53.56%
Honey bee toxicity - 0.8548 85.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5710 57.10%
Fish aquatic toxicity + 0.9716 97.16%

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 96.60% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.96% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.90% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.50% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.82% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.58% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.29% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.19% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.11% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.55% 85.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.22% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 85.14% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.86% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.86% 92.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.52% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 83.30% 98.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.98% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 81.07% 83.82%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.59% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.57% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.43% 99.17%
CHEMBL236 P41143 Delta opioid receptor 80.34% 99.35%

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 146684541
LOTUS LTS0136349
wikiData Q105372125