5-Hydroxy-4,6,6-trimethyl-5-(3-oxobut-1-enyl)cyclohex-3-en-1-one

Details

• Internal ID: 4a4b9fb8-9145-4ce0-ac7d-f2a7f5f2e599
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-4,6,6-trimethyl-5-(3-oxobut-1-enyl)cyclohex-3-en-1-one
• InChI: InChI=1S/C13H18O3/c1-9-5-6-11(15)12(3,4)13(9,16)8-7-10(2)14/h5,7-8,16H,6H2,1-4H3
• InChI Key: DQGCBLMFMOHLGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.8656	86.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9653	96.53%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8593	85.93%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.9528	95.28%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.8254	82.54%
CYP2C9 inhibition	-	0.8277	82.77%
CYP2C19 inhibition	-	0.7052	70.52%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	-	0.8793	87.93%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.8585	85.85%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7274	72.74%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9118	91.18%
Eye irritation	+	0.8011	80.11%
Skin irritation	+	0.6752	67.52%
Skin corrosion	-	0.8301	83.01%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8694	86.94%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	+	0.6658	66.58%
skin sensitisation	+	0.7267	72.67%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.7652	76.52%
Acute Oral Toxicity (c)	II	0.4861	48.61%
Estrogen receptor binding	-	0.6609	66.09%
Androgen receptor binding	-	0.6096	60.96%
Thyroid receptor binding	-	0.8242	82.42%
Glucocorticoid receptor binding	-	0.6782	67.82%
Aromatase binding	-	0.7556	75.56%
PPAR gamma	-	0.6582	65.82%
Honey bee toxicity	-	0.9318	93.18%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9245	92.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.21%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	89.66%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.26%	85.30%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.04%	96.09%
CHEMBL4208	P20618	Proteasome component C5	84.48%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.78%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.23%	99.23%

Plants that contains it

• Pluchea arguta

Cross-Links

• PubChem: 162870272
• LOTUS: LTS0012191
• wikiData: Q104986917