1,7-Diphenylhept-1-ene-3,5-dione

Details

• Internal ID: aaf4aebe-fdf4-497c-8870-6d9c09dc9ea4
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-diphenylhept-1-ene-3,5-dione
• InChI: InChI=1S/C19H18O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13H,12,14-15H2
• InChI Key: WKUKRFYTEUQNEF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₂
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7180	71.80%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.6026	60.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5691	56.91%
P-glycoprotein inhibitior	-	0.9049	90.49%
P-glycoprotein substrate	-	0.8484	84.84%
CYP3A4 substrate	-	0.6396	63.96%
CYP2C9 substrate	-	0.6065	60.65%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.6673	66.73%
CYP2C9 inhibition	+	0.5269	52.69%
CYP2C19 inhibition	+	0.6688	66.88%
CYP2D6 inhibition	-	0.9123	91.23%
CYP1A2 inhibition	+	0.7448	74.48%
CYP2C8 inhibition	+	0.6103	61.03%
CYP inhibitory promiscuity	+	0.7368	73.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6054	60.54%
Carcinogenicity (trinary)	Non-required	0.6319	63.19%
Eye corrosion	-	0.7373	73.73%
Eye irritation	+	0.6802	68.02%
Skin irritation	-	0.5269	52.69%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8079	80.79%
Micronuclear	-	0.8915	89.15%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.6308	63.08%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7418	74.18%
Acute Oral Toxicity (c)	III	0.5405	54.05%
Estrogen receptor binding	+	0.8469	84.69%
Androgen receptor binding	-	0.5244	52.44%
Thyroid receptor binding	-	0.6612	66.12%
Glucocorticoid receptor binding	-	0.7396	73.96%
Aromatase binding	+	0.8340	83.40%
PPAR gamma	-	0.5357	53.57%
Honey bee toxicity	-	0.9161	91.61%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9421	94.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.74%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.87%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.71%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.95%	94.73%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.83%	93.81%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.76%	96.67%
CHEMBL5028	O14672	ADAM10	80.44%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.03%	96.25%

Plants that contains it

• Alnus maximowiczii

Cross-Links

• PubChem: 86144782
• LOTUS: LTS0144267
• wikiData: Q105307710