2,2,4,4-Tetramethyl-1,3,5-cyclohexanetrione

Details

Top
Internal ID be92ff57-98b1-4a46-b261-60e15b66a28c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
IUPAC Name 2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILES (Canonical) CC1(C(=O)CC(=O)C(C1=O)(C)C)C
SMILES (Isomeric) CC1(C(=O)CC(=O)C(C1=O)(C)C)C
InChI InChI=1S/C10H14O3/c1-9(2)6(11)5-7(12)10(3,4)8(9)13/h5H2,1-4H3
InChI Key DOZWCONHUMHEPS-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H14O3
Molecular Weight 182.22 g/mol
Exact Mass 182.094294304 g/mol
Topological Polar Surface Area (TPSA) 51.20 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
2,2,4,4-tetramethylcyclohexane-1,3,5-trione
7181-79-5
SCHEMBL125758
CHEMBL3354994
DTXSID50472112
DOZWCONHUMHEPS-UHFFFAOYSA-N
tetramethylcyclohexa-1,3,5-trione
2,2,6,6-Tetramethylcyclohexane-1,3,5-trione
4,4,6,6-tetramethyl-1,3,5-cyclohexanetrione

2D Structure

Top
2D Structure of 2,2,4,4-Tetramethyl-1,3,5-cyclohexanetrione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 - 0.5488 54.88%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.8627 86.27%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9612 96.12%
OATP1B3 inhibitior + 0.9762 97.62%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9585 95.85%
P-glycoprotein inhibitior - 0.9511 95.11%
P-glycoprotein substrate - 0.9929 99.29%
CYP3A4 substrate - 0.7030 70.30%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8099 80.99%
CYP3A4 inhibition - 0.8720 87.20%
CYP2C9 inhibition - 0.8948 89.48%
CYP2C19 inhibition - 0.9399 93.99%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition - 0.9951 99.51%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7067 70.67%
Carcinogenicity (trinary) Non-required 0.6357 63.57%
Eye corrosion + 0.5076 50.76%
Eye irritation + 0.9037 90.37%
Skin irritation + 0.6411 64.11%
Skin corrosion - 0.7406 74.06%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7144 71.44%
Micronuclear - 0.6741 67.41%
Hepatotoxicity + 0.9051 90.51%
skin sensitisation + 0.7965 79.65%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.6889 68.89%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.8071 80.71%
Acute Oral Toxicity (c) III 0.4811 48.11%
Estrogen receptor binding - 0.8155 81.55%
Androgen receptor binding - 0.8010 80.10%
Thyroid receptor binding - 0.8457 84.57%
Glucocorticoid receptor binding - 0.8404 84.04%
Aromatase binding - 0.7922 79.22%
PPAR gamma - 0.6399 63.99%
Honey bee toxicity - 0.9356 93.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7280 72.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 85.60% 83.82%
CHEMBL2581 P07339 Cathepsin D 84.28% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.64% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 82.76% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 82.35% 89.63%
CHEMBL2039 P27338 Monoamine oxidase B 81.31% 92.51%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.11% 99.23%

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.
Syncarpia glomulifera

Cross-Links

Top
PubChem 11769166
LOTUS LTS0266030
wikiData Q82300896