2-Hydroxy-1,7-diphenylhept-4-en-3-one

Details

• Internal ID: 83253c71-fc04-42d5-9c3a-348f2bb568fd
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-hydroxy-1,7-diphenylhept-4-en-3-one
• SMILES (Canonical): C1=CC=C(C=C1)CCC=CC(=O)C(CC2=CC=CC=C2)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC=CC(=O)C(CC2=CC=CC=C2)O
• InChI: InChI=1S/C19H20O2/c20-18(19(21)15-17-12-5-2-6-13-17)14-8-7-11-16-9-3-1-4-10-16/h1-6,8-10,12-14,19,21H,7,11,15H2
• InChI Key: XNHFFOOEDDLOJY-UHFFFAOYSA-N
• Popularity: 0 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): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.6142	61.42%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5601	56.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7753	77.53%
P-glycoprotein inhibitior	-	0.8310	83.10%
P-glycoprotein substrate	-	0.9039	90.39%
CYP3A4 substrate	-	0.6088	60.88%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8086	80.86%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.8286	82.86%
CYP2C19 inhibition	-	0.6679	66.79%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	+	0.7244	72.44%
CYP2C8 inhibition	-	0.8203	82.03%
CYP inhibitory promiscuity	-	0.6116	61.16%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6828	68.28%
Carcinogenicity (trinary)	Non-required	0.6868	68.68%
Eye corrosion	-	0.9373	93.73%
Eye irritation	+	0.7126	71.26%
Skin irritation	+	0.6556	65.56%
Skin corrosion	-	0.8863	88.63%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3955	39.55%
Micronuclear	-	0.9056	90.56%
Hepatotoxicity	-	0.5587	55.87%
skin sensitisation	+	0.8553	85.53%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.8006	80.06%
Acute Oral Toxicity (c)	III	0.6793	67.93%
Estrogen receptor binding	+	0.6962	69.62%
Androgen receptor binding	-	0.4897	48.97%
Thyroid receptor binding	-	0.6387	63.87%
Glucocorticoid receptor binding	-	0.6018	60.18%
Aromatase binding	+	0.7439	74.39%
PPAR gamma	-	0.5170	51.70%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.6861	68.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.17%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.03%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.93%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	83.92%	90.20%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.58%	93.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.07%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	80.90%	90.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.34%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	80.27%	94.73%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 163026691
• LOTUS: LTS0005639
• wikiData: Q105331660