7-(4-Hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one

Details

• Internal ID: 7ac83ac1-d7a4-42bd-b43d-ca357118f4a7
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
• InChI: InChI=1S/C20H24O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3
• InChI Key: CPCBHHQCEIHUMR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6007	60.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9327	93.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9010	90.10%
P-glycoprotein inhibitior	-	0.4593	45.93%
P-glycoprotein substrate	-	0.6630	66.30%
CYP3A4 substrate	+	0.5430	54.30%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	+	0.4083	40.83%
CYP3A4 inhibition	-	0.8186	81.86%
CYP2C9 inhibition	-	0.6134	61.34%
CYP2C19 inhibition	+	0.7940	79.40%
CYP2D6 inhibition	-	0.9249	92.49%
CYP1A2 inhibition	+	0.6561	65.61%
CYP2C8 inhibition	+	0.9510	95.10%
CYP inhibitory promiscuity	-	0.6215	62.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7954	79.54%
Carcinogenicity (trinary)	Non-required	0.6240	62.40%
Eye corrosion	-	0.9409	94.09%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7141	71.41%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7644	76.44%
Micronuclear	-	0.7923	79.23%
Hepatotoxicity	-	0.6663	66.63%
skin sensitisation	-	0.9017	90.17%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7916	79.16%
Acute Oral Toxicity (c)	III	0.6899	68.99%
Estrogen receptor binding	+	0.8462	84.62%
Androgen receptor binding	+	0.6396	63.96%
Thyroid receptor binding	+	0.5732	57.32%
Glucocorticoid receptor binding	+	0.5998	59.98%
Aromatase binding	+	0.7087	70.87%
PPAR gamma	+	0.5432	54.32%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9520	95.20%

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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.55%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	93.05%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.46%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.38%	98.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.62%	95.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.44%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.46%	96.95%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 86144771
• LOTUS: LTS0248082
• wikiData: Q104967425