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Mucocin

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 c392d8d6-ba42-4acf-86cc-9f7495593022
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 4-[9-[5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
SMILES (Canonical) CCCCCCCCCCC1C(CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCC1C(CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O
InChI InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-34-33(41)22-24-36(45-34)32(40)21-20-31(39)35-23-19-30(44-35)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3
InChI Key PIKSSLVYUFERQJ-UHFFFAOYSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C37H66O8
Molecular Weight 638.90 g/mol
Exact Mass 638.47576906 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 8.20

Synonyms

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170591-47-6
4-[9-[5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
CHEBI:187417
3-(9-{5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl}-2-hydroxynonyl)-5-methyl-2,5-dihydrofuran-2-one
4-[9-[5-[4-(6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-uran-5-one

2D Structure

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2D Structure of Mucocin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.40% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.28% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 89.16% 83.82%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.00% 85.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.21% 92.08%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.84% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.80% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.17% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.81% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.67% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.81% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.71% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.81% 91.81%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.71% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.48% 99.23%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.98% 95.58%
CHEMBL230 P35354 Cyclooxygenase-2 80.87% 89.63%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.75% 80.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.54% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.24% 100.00%

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.
Annona mucosa

Cross-Links

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PubChem 3505043
LOTUS LTS0166876
wikiData Q105349765