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3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol

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 1115f245-4b72-4fb1-9a61-60d18cd538c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids
IUPAC Name 3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol
SMILES (Canonical) CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CCC(=CCCC(C)(C=C)O)C)O)O)O)O)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C(CCC(=CCCC(C)(C=C)O)C)O)O)O)O)O)O)O)O)O)O)C
InChI InChI=1S/C60H116O11/c1-15-51(5,62)30-17-27-49(4)28-29-50(61)60(14,71)47-25-46-59(13,70)45-24-44-58(12,69)43-23-42-57(11,68)41-22-40-56(10,67)39-21-38-55(9,66)37-20-36-54(8,65)35-19-34-53(7,64)33-18-32-52(6,63)31-16-26-48(2)3/h15,26-27,50,61-71H,1,16-25,28-47H2,2-14H3
InChI Key CUPLZMVFUZLYGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H116O11
Molecular Weight 1013.60 g/mol
Exact Mass 1012.85176451 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 9.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,7,11,15,19,23,27,31,35,39,43,47-Dodecamethyloctatetraconta-1,6,46-triene-3,10,11,15,19,23,27,31,35,39,43-undecol

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 94.63% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.10% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.97% 92.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.88% 97.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.49% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.48% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.87% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.65% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.28% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.34% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.09% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.73% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.36% 90.93%

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 78412814
LOTUS LTS0078870
wikiData Q104970407