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Bis-malleicyprol

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 dd6ecf67-2787-4c13-a8cd-01132f82fdb0
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 5-(1-hydroxycyclopropyl)-5-[2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-5-oxooxolan-3-yl]-3-[(E)-2-methyldec-2-enoyl]furan-2-one
SMILES (Canonical) CCCCCCCC=C(C)C(=O)C1C(C(OC1=O)C2(CC2)O)C3(C=C(C(=O)O3)C(=O)C(=CCCCCCCC)C)C4(CC4)O
SMILES (Isomeric) CCCCCCC/C=C(\C)/C(=O)C1C(C(OC1=O)C2(CC2)O)C3(C=C(C(=O)O3)C(=O)/C(=C/CCCCCCC)/C)C4(CC4)O
InChI InChI=1S/C36H52O8/c1-5-7-9-11-13-15-17-24(3)29(37)26-23-36(44-32(26)39,35(42)21-22-35)28-27(33(40)43-31(28)34(41)19-20-34)30(38)25(4)18-16-14-12-10-8-6-2/h17-18,23,27-28,31,41-42H,5-16,19-22H2,1-4H3/b24-17+,25-18+
InChI Key SJLJWMBBWANEHT-WZGDJCGDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O8
Molecular Weight 612.80 g/mol
Exact Mass 612.36621861 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 7.90

Synonyms

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5-(1-hydroxycyclopropyl)-5-(2-(1-hydroxycyclopropyl)-4-((E)-2-methyldec-2-enoyl)-5-oxooxolan-3-yl)-3-((E)-2-methyldec-2-enoyl)furan-2-one
5-(1-hydroxycyclopropyl)-5-[2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-5-oxooxolan-3-yl]-3-[(E)-2-methyldec-2-enoyl]furan-2-one
RefChem:120315
CHEBI:226534
5-(1-hydroxycyclopropyl)-5-[2-(1-hydroxycyclopropyl)-4-[(E)-2-methyldec-2-enoyl]-5-oxooxolan-3-yl]-3-[(E)-2-methyldec-2-enoyl]uran-2-one

2D Structure

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2D Structure of Bis-malleicyprol

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
CHEMBL230 P35354 Cyclooxygenase-2 98.66% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.51% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.35% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.35% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.49% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.35% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.46% 93.03%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.10% 85.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL299 P17252 Protein kinase C alpha 84.14% 98.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.50% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 82.85% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.15% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.44% 93.00%

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 146682182
LOTUS LTS0108917
wikiData Q105254402