Ueejdiuocucvhn-pwsuyjocsa-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	80f85741-a277-403a-8f60-f3cabce4aedf
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name	(4R)-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILES (Canonical)	CC1=CC(=O)CC(C1CCC(C)O)(C)C
SMILES (Isomeric)	CC1=CC(=O)CC([C@H]1CC[C@@H](C)O)(C)C
InChI	InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1
InChI Key	UEEJDIUOCUCVHN-PWSUYJOCSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₃H₂₂O₂
Molecular Weight	210.31 g/mol
Exact Mass	210.161979940 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.90

Synonyms

Top

InChI=1/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3/t10-,12+/m1/s1

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.44%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

Top

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.