Belamphenone

Details

• Internal ID: 21e3f434-1061-402c-b64c-ad3b4038499f
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone
• SMILES (Canonical): C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)CC2=CC(=CC(=C2)O)O)O
• InChI: InChI=1S/C14H12O4/c15-11-3-1-10(2-4-11)14(18)7-9-5-12(16)8-13(17)6-9/h1-6,8,15-17H,7H2
• InChI Key: OQYZHGAYVSAUQG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂O₄
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 2-(3,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)ethanone
• CHEMBL526549

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9284	92.84%
Caco-2	+	0.7308	73.08%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8484	84.84%
OATP2B1 inhibitior	-	0.5838	58.38%
OATP1B1 inhibitior	+	0.8272	82.72%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7322	73.22%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9436	94.36%
CYP3A4 substrate	-	0.6893	68.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6943	69.43%
CYP3A4 inhibition	+	0.9030	90.30%
CYP2C9 inhibition	+	0.5888	58.88%
CYP2C19 inhibition	+	0.7985	79.85%
CYP2D6 inhibition	-	0.7909	79.09%
CYP1A2 inhibition	+	0.7492	74.92%
CYP2C8 inhibition	+	0.6898	68.98%
CYP inhibitory promiscuity	+	0.6921	69.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7457	74.57%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9864	98.64%
Eye irritation	+	0.9844	98.44%
Skin irritation	+	0.5122	51.22%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8608	86.08%
Micronuclear	+	0.5159	51.59%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6369	63.69%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5131	51.31%
Acute Oral Toxicity (c)	III	0.8088	80.88%
Estrogen receptor binding	+	0.8740	87.40%
Androgen receptor binding	+	0.7382	73.82%
Thyroid receptor binding	-	0.5428	54.28%
Glucocorticoid receptor binding	+	0.8694	86.94%
Aromatase binding	+	0.9283	92.83%
PPAR gamma	+	0.8313	83.13%
Honey bee toxicity	-	0.9646	96.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8865	88.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	89.34%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.54%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.51%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL2535	P11166	Glucose transporter	83.35%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.95%	100.00%
CHEMBL3194	P02766	Transthyretin	80.80%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.02%	96.09%

Plants that contains it

• Iris domestica

Cross-Links

• PubChem: 11817393
• LOTUS: LTS0137597
• wikiData: Q105197322