1,2,3-trimethoxy-5-[(E)-3-methoxyprop-2-enyl]benzene

Details

• Internal ID: 21570e63-bc9b-49cd-bea2-c523793291f2
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 1,2,3-trimethoxy-5-[(E)-3-methoxyprop-2-enyl]benzene
• SMILES (Canonical): COC=CCC1=CC(=C(C(=C1)OC)OC)OC
• SMILES (Isomeric): CO/C=C/CC1=CC(=C(C(=C1)OC)OC)OC
• InChI: InChI=1S/C13H18O4/c1-14-7-5-6-10-8-11(15-2)13(17-4)12(9-10)16-3/h5,7-9H,6H2,1-4H3/b7-5+
• InChI Key: QVWLUITZQFAKRQ-FNORWQNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.9301	93.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7071	70.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.9747	97.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7327	73.27%
P-glycoprotein inhibitior	-	0.9390	93.90%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	-	0.5882	58.82%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	+	0.4217	42.17%
CYP3A4 inhibition	-	0.6947	69.47%
CYP2C9 inhibition	-	0.9594	95.94%
CYP2C19 inhibition	-	0.6389	63.89%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	+	0.5097	50.97%
CYP2C8 inhibition	+	0.6068	60.68%
CYP inhibitory promiscuity	+	0.7625	76.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7521	75.21%
Carcinogenicity (trinary)	Non-required	0.5612	56.12%
Eye corrosion	-	0.7470	74.70%
Eye irritation	+	0.9522	95.22%
Skin irritation	-	0.7395	73.95%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4045	40.45%
Micronuclear	-	0.6408	64.08%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.5685	56.85%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7564	75.64%
Acute Oral Toxicity (c)	III	0.7316	73.16%
Estrogen receptor binding	+	0.5349	53.49%
Androgen receptor binding	-	0.8572	85.72%
Thyroid receptor binding	-	0.5553	55.53%
Glucocorticoid receptor binding	-	0.5593	55.93%
Aromatase binding	+	0.5260	52.60%
PPAR gamma	-	0.8239	82.39%
Honey bee toxicity	-	0.8847	88.47%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9341	93.41%

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	94.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.09%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.31%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.09%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	85.87%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL4208	P20618	Proteasome component C5	82.95%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.15%	89.62%
CHEMBL2535	P11166	Glucose transporter	80.84%	98.75%

Plants that contains it

• Boronia pinnata
• Leionema ellipticum

Cross-Links

• PubChem: 101063153
• LOTUS: LTS0232031
• wikiData: Q104398988