2-(2,6-Dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propan-1-ol

Details

• Internal ID: b9b4008e-3ef8-4c32-85f5-7392ae755a14
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-3-(3,4,5-trimethoxyphenyl)propan-1-ol
• SMILES (Canonical): COC1=CC(=CC(=C1OC(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC)CC=C
• SMILES (Isomeric): COC1=CC(=CC(=C1OC(CC2=CC(=C(C(=C2)OC)OC)OC)CO)OC)CC=C
• InChI: InChI=1S/C23H30O7/c1-7-8-15-10-20(27-4)23(21(11-15)28-5)30-17(14-24)9-16-12-18(25-2)22(29-6)19(13-16)26-3/h7,10-13,17,24H,1,8-9,14H2,2-6H3
• InChI Key: QHZHFPXYTHWXIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₇
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.19915329 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.5785	57.85%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7897	78.97%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8903	89.03%
P-glycoprotein inhibitior	+	0.7251	72.51%
P-glycoprotein substrate	-	0.8249	82.49%
CYP3A4 substrate	+	0.5069	50.69%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	+	0.4225	42.25%
CYP3A4 inhibition	+	0.8318	83.18%
CYP2C9 inhibition	-	0.8784	87.84%
CYP2C19 inhibition	+	0.5424	54.24%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	+	0.5894	58.94%
CYP2C8 inhibition	+	0.6528	65.28%
CYP inhibitory promiscuity	+	0.5344	53.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8471	84.71%
Carcinogenicity (trinary)	Non-required	0.7532	75.32%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8582	85.82%
Skin irritation	-	0.8466	84.66%
Skin corrosion	-	0.9611	96.11%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7916	79.16%
Micronuclear	-	0.5608	56.08%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6121	61.21%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.6881	68.81%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	-	0.6528	65.28%
Thyroid receptor binding	+	0.7655	76.55%
Glucocorticoid receptor binding	+	0.6648	66.48%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6334	63.34%
Honey bee toxicity	-	0.7897	78.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9542	95.42%

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	96.96%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.90%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	91.78%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	86.40%	97.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.19%	90.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.11%	89.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.51%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.44%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.41%	92.62%
CHEMBL4208	P20618	Proteasome component C5	80.38%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.28%	95.50%

Plants that contains it

• Rhaphidophora decursiva

Cross-Links

• PubChem: 10862660
• LOTUS: LTS0021338
• wikiData: Q105221225