1-[2-Hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hexa-2,4-dien-1-one

Details

• Internal ID: 8cf68c3b-7160-4c15-9a78-e64363dde1aa
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hexa-2,4-dien-1-one
• InChI: InChI=1S/C14H16O4/c1-3-4-5-6-12(16)11-7-10(9-15)14(18-2)8-13(11)17/h3-8,15,17H,9H2,1-2H3
• InChI Key: QPLOCASDJXLMMD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.8695	86.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8910	89.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8575	85.75%
OATP1B3 inhibitior	+	0.9696	96.96%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8349	83.49%
P-glycoprotein inhibitior	-	0.9269	92.69%
P-glycoprotein substrate	-	0.8802	88.02%
CYP3A4 substrate	-	0.5512	55.12%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8541	85.41%
CYP3A4 inhibition	-	0.6058	60.58%
CYP2C9 inhibition	-	0.8386	83.86%
CYP2C19 inhibition	+	0.5661	56.61%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	+	0.6279	62.79%
CYP2C8 inhibition	-	0.6579	65.79%
CYP inhibitory promiscuity	+	0.5434	54.34%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7034	70.34%
Carcinogenicity (trinary)	Non-required	0.7805	78.05%
Eye corrosion	-	0.9231	92.31%
Eye irritation	+	0.8771	87.71%
Skin irritation	-	0.6590	65.90%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	+	0.5122	51.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.5404	54.04%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6656	66.56%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6908	69.08%
Acute Oral Toxicity (c)	III	0.7591	75.91%
Estrogen receptor binding	+	0.7570	75.70%
Androgen receptor binding	-	0.7676	76.76%
Thyroid receptor binding	+	0.5911	59.11%
Glucocorticoid receptor binding	+	0.8018	80.18%
Aromatase binding	+	0.8510	85.10%
PPAR gamma	+	0.5854	58.54%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8974	89.74%

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	97.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.31%	95.50%
CHEMBL2535	P11166	Glucose transporter	87.15%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	85.46%	90.20%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.52%	92.62%
CHEMBL3194	P02766	Transthyretin	80.37%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163070236
• LOTUS: LTS0179484
• wikiData: Q104196061