Rancinamycin IIA

Details

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Internal ID 2132124d-13f2-46a1-a8cd-d1ed4080218c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
IUPAC Name (2-formyl-4,5,6-trihydroxycyclohex-2-en-1-yl) pentanoate
SMILES (Canonical) CCCCC(=O)OC1C(C(C(C=C1C=O)O)O)O
SMILES (Isomeric) CCCCC(=O)OC1C(C(C(C=C1C=O)O)O)O
InChI InChI=1S/C12H18O6/c1-2-3-4-9(15)18-12-7(6-13)5-8(14)10(16)11(12)17/h5-6,8,10-12,14,16-17H,2-4H2,1H3
InChI Key NSBYSHKEWUPBPX-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H18O6
Molecular Weight 258.27 g/mol
Exact Mass 258.11033829 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP -1.00

Synonyms

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Rancinamycin II
UNII-2Z667N02HQ
2Z667N02HQ
Pentanoic acid, 2-formyl-4,5,6-trihydroxy-2-cyclohexen-1-yl ester
1168139-98-7
CHEMBL2105321
ZINC04214253
U 25873
Q27255836

2D Structure

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2D Structure of Rancinamycin IIA

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.22% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 92.39% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.63% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.97% 85.94%
CHEMBL221 P23219 Cyclooxygenase-1 83.15% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.36% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.33% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 81.30% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.08% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.93% 100.00%

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 49825770
LOTUS LTS0126170
wikiData Q27255836