1,3,5-Trimethoxy-2-prop-1-enylbenzene

Details

• Internal ID: 2cd16979-066a-4046-b365-8cb323cdb9d0
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,3,5-trimethoxy-2-prop-1-enylbenzene
• SMILES (Canonical): CC=CC1=C(C=C(C=C1OC)OC)OC
• SMILES (Isomeric): CC=CC1=C(C=C(C=C1OC)OC)OC
• InChI: InChI=1S/C12H16O3/c1-5-6-10-11(14-3)7-9(13-2)8-12(10)15-4/h5-8H,1-4H3
• InChI Key: YBMDBMYALSGVCL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7777	77.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8176	81.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.9896	98.96%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7987	79.87%
P-glycoprotein inhibitior	-	0.9604	96.04%
P-glycoprotein substrate	-	0.9457	94.57%
CYP3A4 substrate	-	0.6931	69.31%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.6859	68.59%
CYP3A4 inhibition	-	0.7765	77.65%
CYP2C9 inhibition	-	0.9796	97.96%
CYP2C19 inhibition	-	0.8197	81.97%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	+	0.6776	67.76%
CYP2C8 inhibition	-	0.8018	80.18%
CYP inhibitory promiscuity	+	0.6782	67.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6856	68.56%
Carcinogenicity (trinary)	Non-required	0.5523	55.23%
Eye corrosion	+	0.6697	66.97%
Eye irritation	+	0.9686	96.86%
Skin irritation	-	0.5246	52.46%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5076	50.76%
Micronuclear	-	0.6967	69.67%
Hepatotoxicity	+	0.5210	52.10%
skin sensitisation	-	0.6106	61.06%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6199	61.99%
Acute Oral Toxicity (c)	III	0.7540	75.40%
Estrogen receptor binding	-	0.6994	69.94%
Androgen receptor binding	-	0.6563	65.63%
Thyroid receptor binding	-	0.6047	60.47%
Glucocorticoid receptor binding	-	0.8153	81.53%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	-	0.8027	80.27%
Honey bee toxicity	-	0.8880	88.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.9384	93.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.44%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.94%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.97%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.65%	90.24%
CHEMBL1907	P15144	Aminopeptidase N	80.81%	93.31%
CHEMBL2535	P11166	Glucose transporter	80.12%	98.75%

Plants that contains it

• Piper marginatum

Cross-Links

• PubChem: 610380
• LOTUS: LTS0149540
• wikiData: Q105345918