CID 145720846

Details

• Internal ID: 6ebbaa73-c34a-42c6-a46a-22c5150baac9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (E)-1-(2,4-dihydroxy-5-methylphenyl)-3-hydroxyhex-4-en-1-one
• InChI: InChI=1S/C13H16O4/c1-3-4-9(14)6-12(16)10-5-8(2)11(15)7-13(10)17/h3-5,7,9,14-15,17H,6H2,1-2H3/b4-3+
• InChI Key: IRUMQVFKXWGYRE-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9663	96.63%
Caco-2	+	0.7100	71.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7857	78.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.9782	97.82%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.8872	88.72%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9457	94.57%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8240	82.40%
CYP3A4 inhibition	+	0.8023	80.23%
CYP2C9 inhibition	-	0.5784	57.84%
CYP2C19 inhibition	+	0.5600	56.00%
CYP2D6 inhibition	-	0.8059	80.59%
CYP1A2 inhibition	+	0.5270	52.70%
CYP2C8 inhibition	-	0.9108	91.08%
CYP inhibitory promiscuity	+	0.5620	56.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7750	77.50%
Carcinogenicity (trinary)	Non-required	0.7432	74.32%
Eye corrosion	-	0.9279	92.79%
Eye irritation	-	0.6824	68.24%
Skin irritation	-	0.5211	52.11%
Skin corrosion	-	0.8034	80.34%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6783	67.83%
Micronuclear	+	0.5377	53.77%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.8051	80.51%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6988	69.88%
Acute Oral Toxicity (c)	III	0.7328	73.28%
Estrogen receptor binding	-	0.4826	48.26%
Androgen receptor binding	-	0.7998	79.98%
Thyroid receptor binding	+	0.6438	64.38%
Glucocorticoid receptor binding	+	0.7851	78.51%
Aromatase binding	-	0.5160	51.60%
PPAR gamma	+	0.6030	60.30%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7551	75.51%
Fish aquatic toxicity	+	0.9137	91.37%

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	95.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.45%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.68%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.99%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.94%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.87%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.40%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.69%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.54%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.26%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720846
• LOTUS: LTS0142146
• wikiData: Q105119206