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(2R,3R,7R,11R,15R,19R,23R,27R,31R,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

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 e2efeed4-51da-49e6-8533-fcb1c3c0bec1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyprenols
IUPAC Name (2R,3R,7R,11R,15R,19R,23R,27R,31R,35R)-3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol
SMILES (Canonical) CC(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
SMILES (Isomeric) C[C@@](CCC[C@@](C)(CCC[C@@](C)(CCC[C@@](C)(CCC[C@@](C)(CCCC(C)(C)O)O)O)O)O)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)(CCC[C@](C)([C@@H](CO)O)O)O)O)O)O
InChI InChI=1S/C50H102O12/c1-41(2,53)21-12-22-42(3,54)23-13-24-43(4,55)25-14-26-44(5,56)27-15-28-45(6,57)29-16-30-46(7,58)31-17-32-47(8,59)33-18-34-48(9,60)35-19-36-49(10,61)37-20-38-50(11,62)40(52)39-51/h40,51-62H,12-39H2,1-11H3/t40-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1
InChI Key XNGQTUPBQVYCNE-WIRNGOBFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H102O12
Molecular Weight 895.30 g/mol
Exact Mass 894.73712868 g/mol
Topological Polar Surface Area (TPSA) 243.00 Ų
XlogP 4.60

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)-3,7,11,15,19,23,27,31,35,39-decamethyltetracontane-1,2,3,7,11,15,19,23,27,31,35,39-dodecol

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 162971916
LOTUS LTS0134613
wikiData Q105331640