CID 73198263

Details

• Internal ID: 41643be4-f39b-4395-bb76-df71d90e727a
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)hexa-3,5-dien-2-one
• SMILES (Canonical): CC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
• SMILES (Isomeric): CC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
• InChI: InChI=1S/C13H14O4/c1-9(14)7-11(15)5-3-10-4-6-12(16)13(8-10)17-2/h3-8,15-16H,1-2H3
• InChI Key: VBKDALTZEUBYTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.7960	79.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8250	82.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9526	95.26%
OATP1B3 inhibitior	+	0.9850	98.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5591	55.91%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.6112	61.12%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.7806	78.06%
CYP2C9 inhibition	-	0.7513	75.13%
CYP2C19 inhibition	+	0.6808	68.08%
CYP2D6 inhibition	-	0.8820	88.20%
CYP1A2 inhibition	+	0.6879	68.79%
CYP2C8 inhibition	+	0.5886	58.86%
CYP inhibitory promiscuity	+	0.5493	54.93%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7383	73.83%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.6403	64.03%
Eye irritation	+	0.8865	88.65%
Skin irritation	+	0.6327	63.27%
Skin corrosion	-	0.9300	93.00%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5170	51.70%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.7178	71.78%
skin sensitisation	+	0.5247	52.47%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7365	73.65%
Acute Oral Toxicity (c)	III	0.5249	52.49%
Estrogen receptor binding	+	0.7184	71.84%
Androgen receptor binding	+	0.7239	72.39%
Thyroid receptor binding	+	0.5265	52.65%
Glucocorticoid receptor binding	+	0.7196	71.96%
Aromatase binding	+	0.5693	56.93%
PPAR gamma	-	0.5253	52.53%
Honey bee toxicity	-	0.9248	92.48%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9492	94.92%

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	97.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.43%	96.00%
CHEMBL3194	P02766	Transthyretin	93.64%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.14%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.61%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.06%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.15%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	82.11%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.56%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	80.26%	90.20%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 73198263
• LOTUS: LTS0015760
• wikiData: Q105283294