1,7-Diphenyl-3,5-heptanedione

Details

• Internal ID: 22e87a4e-93cd-43e3-a0af-854ea6a22d2a
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-diphenylheptane-3,5-dione
• SMILES (Canonical): C1=CC=C(C=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2
• InChI: InChI=1S/C19H20O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10H,11-15H2
• InChI Key: JYTREBYXLQXESW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 1,7-diphenylheptane-3,5-dione
• CHEMBL487319
• SCHEMBL5598977
• JYTREBYXLQXESW-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7212	72.12%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5894	58.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9575	95.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7471	74.71%
P-glycoprotein inhibitior	-	0.7535	75.35%
P-glycoprotein substrate	-	0.9269	92.69%
CYP3A4 substrate	-	0.7336	73.36%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.6687	66.87%
CYP3A4 inhibition	-	0.8148	81.48%
CYP2C9 inhibition	+	0.5937	59.37%
CYP2C19 inhibition	+	0.5590	55.90%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	+	0.5949	59.49%
CYP2C8 inhibition	-	0.8011	80.11%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6643	66.43%
Carcinogenicity (trinary)	Non-required	0.7018	70.18%
Eye corrosion	-	0.7127	71.27%
Eye irritation	+	0.5777	57.77%
Skin irritation	-	0.5540	55.40%
Skin corrosion	-	0.8073	80.73%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8092	80.92%
Micronuclear	-	0.9015	90.15%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	-	0.9044	90.44%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.7719	77.19%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6626	66.26%
Acute Oral Toxicity (c)	III	0.4139	41.39%
Estrogen receptor binding	+	0.7917	79.17%
Androgen receptor binding	-	0.7403	74.03%
Thyroid receptor binding	-	0.6720	67.20%
Glucocorticoid receptor binding	-	0.7599	75.99%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.6498	64.98%
Honey bee toxicity	-	0.9605	96.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9259	92.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.55%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.96%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	89.28%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.15%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.03%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.74%	93.81%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 10149390
• NPASS: NPC272260