4-Hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one

Details

• Internal ID: 4ab2f345-3746-41c8-8d9e-693faeef932a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 4-hydroxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one
• SMILES (Canonical): CC(=O)CC1(C=CC(=O)C=C1)O
• SMILES (Isomeric): CC(=O)CC1(C=CC(=O)C=C1)O
• InChI: InChI=1S/C9H10O3/c1-7(10)6-9(12)4-2-8(11)3-5-9/h2-5,12H,6H2,1H3
• InChI Key: PHYJQNVIKKCEIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.39
• 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	+	0.9932	99.32%
Caco-2	+	0.8821	88.21%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8234	82.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9552	95.52%
OATP1B3 inhibitior	+	0.9768	97.68%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9014	90.14%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9413	94.13%
CYP3A4 substrate	-	0.6414	64.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.7979	79.79%
CYP2C9 inhibition	-	0.9234	92.34%
CYP2C19 inhibition	-	0.8383	83.83%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.9217	92.17%
CYP2C8 inhibition	-	0.9840	98.40%
CYP inhibitory promiscuity	-	0.9761	97.61%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6491	64.91%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.6881	68.81%
Eye irritation	+	0.9840	98.40%
Skin irritation	+	0.7140	71.40%
Skin corrosion	-	0.5433	54.33%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.9003	90.03%
Micronuclear	-	0.6656	66.56%
Hepatotoxicity	+	0.6636	66.36%
skin sensitisation	+	0.6936	69.36%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4818	48.18%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	-	0.9523	95.23%
Androgen receptor binding	-	0.7951	79.51%
Thyroid receptor binding	-	0.8416	84.16%
Glucocorticoid receptor binding	-	0.9178	91.78%
Aromatase binding	-	0.8101	81.01%
PPAR gamma	-	0.8105	81.05%
Honey bee toxicity	-	0.9685	96.85%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4097	40.97%

Targets

Proven Targets:

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	93.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.63%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.43%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.32%	95.56%

Plants that contains it

• Zanthoxylum wutaiense

Cross-Links

• PubChem: 130032021
• LOTUS: LTS0244728
• wikiData: Q105209309