(4R,5R)-4,5-dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione

Details

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Internal ID 98a8b855-d336-4545-a727-01ab6e5e8214
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
IUPAC Name (4R,5R)-4,5-dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione
SMILES (Canonical) CCCCCC1(C(C(C(=O)C(C1=O)(C)C)(C)C)O)O
SMILES (Isomeric) CCCCC[C@]1([C@@H](C(C(=O)C(C1=O)(C)C)(C)C)O)O
InChI InChI=1S/C15H26O4/c1-6-7-8-9-15(19)11(17)13(2,3)10(16)14(4,5)12(15)18/h11,17,19H,6-9H2,1-5H3/t11-,15-/m1/s1
InChI Key CFTYCEGRLMUXNH-IAQYHMDHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H26O4
Molecular Weight 270.36 g/mol
Exact Mass 270.18310931 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 2.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R,5R)-4,5-dihydroxy-2,2,6,6-tetramethyl-4-pentylcyclohexane-1,3-dione

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 95.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 85.64% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.70% 92.86%
CHEMBL255 P29275 Adenosine A2b receptor 82.46% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 82.41% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.34% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.24% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.87% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 81.35% 98.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Melaleuca triumphalis

Cross-Links

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PubChem 91242485
LOTUS LTS0121790
wikiData Q104956965