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Kfkggmrelgbraf-uhfffaoysa-

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 6b84cf91-d350-469b-9d07-c79e20c3c83e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name 2,2,4-trimethyl-5-oxocyclohex-3-ene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)
InChI Key KFKGGMRELGBRAF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14O3
Molecular Weight 182.22 g/mol
Exact Mass 182.094294304 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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InChI=1/C10H14O3/c1-6-5-10(2,3)7(9(12)13)4-8(6)11/h5,7H,4H2,1-3H3,(H,12,13)

2D Structure

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2D Structure of Kfkggmrelgbraf-uhfffaoysa-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.5919 59.19%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.9157 91.57%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9390 93.90%
OATP1B3 inhibitior + 0.9613 96.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9383 93.83%
P-glycoprotein inhibitior - 0.9593 95.93%
P-glycoprotein substrate - 0.9513 95.13%
CYP3A4 substrate - 0.5686 56.86%
CYP2C9 substrate - 0.7739 77.39%
CYP2D6 substrate - 0.9055 90.55%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.9019 90.19%
CYP2C19 inhibition - 0.9028 90.28%
CYP2D6 inhibition - 0.9269 92.69%
CYP1A2 inhibition - 0.9605 96.05%
CYP2C8 inhibition - 0.9827 98.27%
CYP inhibitory promiscuity - 0.9558 95.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7316 73.16%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9342 93.42%
Eye irritation + 0.8869 88.69%
Skin irritation + 0.6606 66.06%
Skin corrosion - 0.8678 86.78%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7442 74.42%
Micronuclear - 0.7141 71.41%
Hepatotoxicity + 0.7283 72.83%
skin sensitisation + 0.8145 81.45%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.5727 57.27%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding - 0.8609 86.09%
Androgen receptor binding - 0.7230 72.30%
Thyroid receptor binding - 0.9266 92.66%
Glucocorticoid receptor binding - 0.8968 89.68%
Aromatase binding - 0.8442 84.42%
PPAR gamma - 0.7663 76.63%
Honey bee toxicity - 0.9740 97.40%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9640 96.40%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.62% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.24% 85.14%
CHEMBL2581 P07339 Cathepsin D 86.98% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.79% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.94% 91.11%

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.
There are no matching plants.

Cross-Links

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PubChem 21631037
LOTUS LTS0140643
wikiData Q105140430