CID 73819942

Details

• Internal ID: effb365c-5998-47d9-b08b-cefaab77840e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
• InChI: InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-14,22-23H,7-8,10-11H2,1H3
• InChI Key: OVFDCBYFUJKJCF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.7276	72.76%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8909	89.09%
OATP2B1 inhibitior	-	0.5749	57.49%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9224	92.24%
P-glycoprotein inhibitior	-	0.4774	47.74%
P-glycoprotein substrate	-	0.8029	80.29%
CYP3A4 substrate	+	0.5211	52.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7984	79.84%
CYP3A4 inhibition	-	0.8092	80.92%
CYP2C9 inhibition	-	0.6284	62.84%
CYP2C19 inhibition	+	0.5777	57.77%
CYP2D6 inhibition	-	0.8118	81.18%
CYP1A2 inhibition	+	0.8381	83.81%
CYP2C8 inhibition	+	0.9376	93.76%
CYP inhibitory promiscuity	-	0.5494	54.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8071	80.71%
Carcinogenicity (trinary)	Non-required	0.6874	68.74%
Eye corrosion	-	0.9869	98.69%
Eye irritation	+	0.5246	52.46%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3853	38.53%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	-	0.6288	62.88%
skin sensitisation	-	0.7765	77.65%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7707	77.07%
Acute Oral Toxicity (c)	III	0.5520	55.20%
Estrogen receptor binding	+	0.8604	86.04%
Androgen receptor binding	+	0.6877	68.77%
Thyroid receptor binding	+	0.6307	63.07%
Glucocorticoid receptor binding	+	0.8056	80.56%
Aromatase binding	+	0.6346	63.46%
PPAR gamma	+	0.6309	63.09%
Honey bee toxicity	-	0.9170	91.70%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9618	96.18%

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	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.88%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.04%	95.50%
CHEMBL2535	P11166	Glucose transporter	89.45%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.66%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.06%	96.95%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.96%	100.00%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 73819942
• LOTUS: LTS0087744
• wikiData: Q105200686