3-(6,7-Dimethoxy-1,3-benzodioxol-4-yl)prop-2-enal

Details

• Internal ID: 2e0281c5-49ee-4f21-9541-3996336bb5c7
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 3-(6,7-dimethoxy-1,3-benzodioxol-4-yl)prop-2-enal
• SMILES (Canonical): COC1=C(C2=C(C(=C1)C=CC=O)OCO2)OC
• SMILES (Isomeric): COC1=C(C2=C(C(=C1)C=CC=O)OCO2)OC
• InChI: InChI=1S/C12H12O5/c1-14-9-6-8(4-3-5-13)10-12(11(9)15-2)17-7-16-10/h3-6H,7H2,1-2H3
• InChI Key: PUJRAIAIDSMJAV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 5
• 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	+	0.9948	99.48%
Caco-2	+	0.8772	87.72%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6791	67.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9693	96.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5284	52.84%
P-glycoprotein inhibitior	-	0.9495	94.95%
P-glycoprotein substrate	-	0.9329	93.29%
CYP3A4 substrate	-	0.5485	54.85%
CYP2C9 substrate	+	0.6047	60.47%
CYP2D6 substrate	-	0.8020	80.20%
CYP3A4 inhibition	+	0.8762	87.62%
CYP2C9 inhibition	+	0.6593	65.93%
CYP2C19 inhibition	+	0.8804	88.04%
CYP2D6 inhibition	+	0.7246	72.46%
CYP1A2 inhibition	-	0.5314	53.14%
CYP2C8 inhibition	-	0.7401	74.01%
CYP inhibitory promiscuity	+	0.8742	87.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9340	93.40%
Carcinogenicity (trinary)	Non-required	0.4384	43.84%
Eye corrosion	-	0.9409	94.09%
Eye irritation	+	0.8343	83.43%
Skin irritation	-	0.6706	67.06%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4065	40.65%
Micronuclear	+	0.6755	67.55%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.6090	60.90%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6120	61.20%
Acute Oral Toxicity (c)	III	0.4990	49.90%
Estrogen receptor binding	+	0.8245	82.45%
Androgen receptor binding	-	0.6425	64.25%
Thyroid receptor binding	-	0.5925	59.25%
Glucocorticoid receptor binding	-	0.5666	56.66%
Aromatase binding	-	0.5850	58.50%
PPAR gamma	-	0.7191	71.91%
Honey bee toxicity	-	0.8453	84.53%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9389	93.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.85%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.12%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.23%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.98%	94.45%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.63%	82.67%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.65%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.36%	89.00%

Plants that contains it

• Mosla dianthera

Cross-Links

• PubChem: 85272381
• LOTUS: LTS0154903
• wikiData: Q105215135