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(2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43-tridecol

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 d33ced34-bfb1-4b60-9b5e-547d17af0069
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyprenols
IUPAC Name (2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43-tridecol
SMILES (Canonical) CC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CO)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@](CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)([C@@H](CO)O)O)O)O)O)O)(CCC[C@@](C)(CCC[C@@](C)(CCC[C@@](C)(CCC[C@@](C)(CCCC(C)(C)O)O)O)O)O)O
InChI InChI=1S/C55H112O13/c1-45(2,58)23-13-24-46(3,59)25-14-26-47(4,60)27-15-28-48(5,61)29-16-30-49(6,62)31-17-32-50(7,63)33-18-34-51(8,64)35-19-36-52(9,65)37-20-38-53(10,66)39-21-40-54(11,67)41-22-42-55(12,68)44(57)43-56/h44,56-68H,13-43H2,1-12H3/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1
InChI Key GRTDQCYKFQXGKD-VEHCVYCHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H112O13
Molecular Weight 981.50 g/mol
Exact Mass 980.81029362 g/mol
Topological Polar Surface Area (TPSA) 263.00 Ų
XlogP 5.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,7R,11R,15R,19R,23R,27R,31R,35R,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetracontane-1,2,3,7,11,15,19,23,27,31,35,39,43-tridecol

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
CHEMBL4040 P28482 MAP kinase ERK2 96.68% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.04% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.98% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.26% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.10% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 80.99% 94.73%

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 162913933
LOTUS LTS0210177
wikiData Q105016437