4-O-Methylangolensin

Details

• Internal ID: fabf7e8c-3634-42b3-9cc3-8d9184f049fc
• Taxonomy: Phenylpropanoids and polyketides > Alpha-methyldeoxybenzoin flavonoids
• IUPAC Name: 1-(2-hydroxy-4-methoxyphenyl)-2-(4-methoxyphenyl)propan-1-one
• SMILES (Canonical): CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)OC)O
• SMILES (Isomeric): CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)OC)O
• InChI: InChI=1S/C17H18O4/c1-11(12-4-6-13(20-2)7-5-12)17(19)15-9-8-14(21-3)10-16(15)18/h4-11,18H,1-3H3
• InChI Key: MSNJGHGEOPDPGD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL2377160
• BDBM50491172
• LMPK12160609

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8792	87.92%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9218	92.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9554	95.54%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6810	68.10%
P-glycoprotein inhibitior	-	0.6383	63.83%
P-glycoprotein substrate	-	0.9134	91.34%
CYP3A4 substrate	-	0.6497	64.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.7291	72.91%
CYP2C9 inhibition	-	0.9787	97.87%
CYP2C19 inhibition	+	0.6498	64.98%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	+	0.8297	82.97%
CYP2C8 inhibition	-	0.9376	93.76%
CYP inhibitory promiscuity	+	0.5382	53.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6688	66.88%
Carcinogenicity (trinary)	Non-required	0.6667	66.67%
Eye corrosion	-	0.9514	95.14%
Eye irritation	-	0.7978	79.78%
Skin irritation	-	0.7448	74.48%
Skin corrosion	-	0.9923	99.23%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4746	47.46%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9663	96.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6840	68.40%
Acute Oral Toxicity (c)	III	0.5438	54.38%
Estrogen receptor binding	+	0.8391	83.91%
Androgen receptor binding	+	0.7691	76.91%
Thyroid receptor binding	+	0.6874	68.74%
Glucocorticoid receptor binding	-	0.4717	47.17%
Aromatase binding	+	0.6729	67.29%
PPAR gamma	+	0.6620	66.20%
Honey bee toxicity	-	0.9194	91.94%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9735	97.35%

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	97.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.68%	99.15%
CHEMBL4208	P20618	Proteasome component C5	95.21%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL2535	P11166	Glucose transporter	92.42%	98.75%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.74%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.17%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.09%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

• Pterocarpus angolensis

Cross-Links

• PubChem: 14284966
• LOTUS: LTS0155955
• wikiData: Q105171286