Isoerianin

Details

• Internal ID: 48c8367e-a388-425b-b104-99bb680c685f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethyl]phenol
• InChI: InChI=1S/C18H22O5/c1-11(12-6-7-15(20-2)14(19)8-12)13-9-16(21-3)18(23-5)17(10-13)22-4/h6-11,19H,1-5H3
• InChI Key: QYGLZHAKPJPOGY-UHFFFAOYSA-N
• Popularity: 77 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₅
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.14672380 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• RefChem:923690
• 2-methoxy-5-(1-(3,4,5-trimethoxyphenyl)ethyl)phenol
• CHEMBL2022455
• SCHEMBL12635121
• SCHEMBL30753433
• BDBM50494618

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.9599	95.99%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8368	83.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7091	70.91%
P-glycoprotein inhibitior	-	0.7350	73.50%
P-glycoprotein substrate	-	0.8869	88.69%
CYP3A4 substrate	-	0.6420	64.20%
CYP2C9 substrate	-	0.5126	51.26%
CYP2D6 substrate	+	0.3887	38.87%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.9792	97.92%
CYP2C19 inhibition	-	0.5341	53.41%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	+	0.6682	66.82%
CYP2C8 inhibition	-	0.7420	74.20%
CYP inhibitory promiscuity	+	0.5352	53.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9549	95.49%
Eye irritation	+	0.6193	61.93%
Skin irritation	-	0.7536	75.36%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7898	78.98%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.7178	71.78%
skin sensitisation	-	0.8649	86.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.8069	80.69%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	+	0.6111	61.11%
Androgen receptor binding	-	0.5368	53.68%
Thyroid receptor binding	+	0.8534	85.34%
Glucocorticoid receptor binding	-	0.5221	52.21%
Aromatase binding	+	0.5547	55.47%
PPAR gamma	+	0.5183	51.83%
Honey bee toxicity	-	0.8846	88.46%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5549	55.49%
Fish aquatic toxicity	+	0.9472	94.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	92.89%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.95%	91.11%
CHEMBL2535	P11166	Glucose transporter	90.15%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.05%	99.15%
CHEMBL4208	P20618	Proteasome component C5	89.63%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.41%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.44%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.25%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.21%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	82.67%	92.98%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.53%	90.24%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.09%	92.68%

Plants that contains it

• Artemisia herba-alba

Cross-Links

• PubChem: 44511349
• LOTUS: LTS0040297
• wikiData: Q105230107