2,3,5-Trimethoxy-6-(1-methoxy-3-phenylpropyl)phenol

Details

• Internal ID: edc6460b-fa71-4a1e-8c03-ad67b1500104
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: 2,3,5-trimethoxy-6-(1-methoxy-3-phenylpropyl)phenol
• InChI: InChI=1S/C19H24O5/c1-21-14(11-10-13-8-6-5-7-9-13)17-15(22-2)12-16(23-3)19(24-4)18(17)20/h5-9,12,14,20H,10-11H2,1-4H3
• InChI Key: IDYOBGQLTBGLKO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.9096	90.96%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8575	85.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8488	84.88%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	-	0.5667	56.67%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	+	0.4755	47.55%
CYP3A4 inhibition	-	0.8336	83.36%
CYP2C9 inhibition	-	0.7904	79.04%
CYP2C19 inhibition	+	0.8053	80.53%
CYP2D6 inhibition	-	0.8070	80.70%
CYP1A2 inhibition	+	0.5631	56.31%
CYP2C8 inhibition	+	0.6921	69.21%
CYP inhibitory promiscuity	+	0.5380	53.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7343	73.43%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.8447	84.47%
Skin irritation	-	0.7118	71.18%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7498	74.98%
Micronuclear	-	0.7941	79.41%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8750	87.50%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.8911	89.11%
Acute Oral Toxicity (c)	III	0.7111	71.11%
Estrogen receptor binding	+	0.8157	81.57%
Androgen receptor binding	+	0.6417	64.17%
Thyroid receptor binding	+	0.6885	68.85%
Glucocorticoid receptor binding	+	0.6605	66.05%
Aromatase binding	-	0.7099	70.99%
PPAR gamma	+	0.5233	52.33%
Honey bee toxicity	-	0.8753	87.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6951	69.51%
Fish aquatic toxicity	+	0.9126	91.26%

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	97.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.35%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	88.91%	90.20%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.78%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.17%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.19%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.66%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.21%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.01%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.66%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.13%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102460722
• LOTUS: LTS0033148
• wikiData: Q105111609