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10-[[4-[2-Methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

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 a0c36e9c-0940-49e5-a4f8-432c8eec0f8a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name 10-[[4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILES (Canonical) CC(=CCC1C(O1)(C)C2CC(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)C
SMILES (Isomeric) CC(=CCC1C(O1)(C)C2CC(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)C
InChI InChI=1S/C25H32O6/c1-18(2)12-13-21-24(3,31-21)20-16-19(14-15-25(20)17-29-25)30-23(28)11-9-7-5-4-6-8-10-22(26)27/h4-12,19-21H,13-17H2,1-3H3,(H,26,27)
InChI Key XEBKKDOGEUUHMT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32O6
Molecular Weight 428.50 g/mol
Exact Mass 428.21988874 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[[4-[2-Methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9706 97.06%
Caco-2 - 0.7156 71.56%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8911 89.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8751 87.51%
OATP1B3 inhibitior + 0.8877 88.77%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9341 93.41%
P-glycoprotein inhibitior + 0.7298 72.98%
P-glycoprotein substrate - 0.6446 64.46%
CYP3A4 substrate + 0.6815 68.15%
CYP2C9 substrate - 0.6011 60.11%
CYP2D6 substrate - 0.9016 90.16%
CYP3A4 inhibition - 0.8828 88.28%
CYP2C9 inhibition - 0.7740 77.40%
CYP2C19 inhibition - 0.8645 86.45%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.8030 80.30%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9359 93.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6202 62.02%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9694 96.94%
Skin irritation - 0.6561 65.61%
Skin corrosion - 0.9523 95.23%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3774 37.74%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.6829 68.29%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5392 53.92%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.6072 60.72%
Acute Oral Toxicity (c) III 0.5749 57.49%
Estrogen receptor binding + 0.8163 81.63%
Androgen receptor binding + 0.5583 55.83%
Thyroid receptor binding + 0.7264 72.64%
Glucocorticoid receptor binding + 0.7946 79.46%
Aromatase binding + 0.5892 58.92%
PPAR gamma + 0.7469 74.69%
Honey bee toxicity - 0.7136 71.36%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5689 56.89%
Fish aquatic toxicity + 0.9767 97.67%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.39% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.49% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 92.51% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 91.23% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 89.21% 95.93%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.52% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.50% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.34% 90.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.81% 89.34%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.51% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.08% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.98% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.56% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.55% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.45% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.41% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.06% 96.95%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.88% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.31% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.23% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.08% 99.23%

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 76128738
LOTUS LTS0018248
wikiData Q105326226