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10-[[5-Methoxy-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 92579256-b9ac-409e-9d5f-0373b7550381
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name 10-[[5-methoxy-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)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
SMILES (Isomeric) CC(=CCC1C(O1)(C)C2C(C(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)OC)C
InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)
InChI Key NGGMYCMLYOUNGM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H34O7
Molecular Weight 458.50 g/mol
Exact Mass 458.23045342 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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Amebacilin
NSC9168
10-[[5-methoxy-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
Fugillin; Fumidil
DTXSID50860292
BCP15374
AKOS030241822
NCI60_042025
FT-0626560
Amebacilin;NSC9168;NSC-9168;NSC 9168; Fumidil B
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 10-[[5-Methoxy-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 + 0.9557 95.57%
Caco-2 - 0.7274 72.74%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8792 87.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9746 97.46%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate - 0.6052 60.52%
CYP3A4 substrate + 0.6814 68.14%
CYP2C9 substrate - 0.6011 60.11%
CYP2D6 substrate - 0.9016 90.16%
CYP3A4 inhibition - 0.8680 86.80%
CYP2C9 inhibition - 0.8154 81.54%
CYP2C19 inhibition - 0.8814 88.14%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.8653 86.53%
CYP2C8 inhibition + 0.4856 48.56%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9561 95.61%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6420 64.20%
skin sensitisation - 0.7439 74.39%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5725 57.25%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5871 58.71%
Acute Oral Toxicity (c) III 0.5237 52.37%
Estrogen receptor binding + 0.8099 80.99%
Androgen receptor binding + 0.6507 65.07%
Thyroid receptor binding + 0.8461 84.61%
Glucocorticoid receptor binding + 0.7958 79.58%
Aromatase binding + 0.5285 52.85%
PPAR gamma + 0.7383 73.83%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6555 65.55%
Fish aquatic toxicity + 0.9398 93.98%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3922 P50579 Methionine aminopeptidase 2 200 nM
0.63 nM
 IC50
IC50
 via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4040 P28482 MAP kinase ERK2 99.37% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 98.13% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.57% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.46% 91.19%
CHEMBL204 P00734 Thrombin 89.34% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.54% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 84.99% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.97% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.52% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.19% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.68% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.45% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.15% 95.89%

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 3430
LOTUS LTS0136495
wikiData Q105178899