4,5-Dimethoxy-7-prop-1-enyl-1,3-benzodioxole

Details

• Internal ID: dea5b34a-d65c-4069-b972-c09d72d4f305
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 4,5-dimethoxy-7-prop-1-enyl-1,3-benzodioxole
• SMILES (Canonical): CC=CC1=CC(=C(C2=C1OCO2)OC)OC
• SMILES (Isomeric): CC=CC1=CC(=C(C2=C1OCO2)OC)OC
• InChI: InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11(14-3)12-10(8)15-7-16-12/h4-6H,7H2,1-3H3
• InChI Key: NOOJUIMBXKXPDX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.8714	87.14%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5757	57.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9069	90.69%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5115	51.15%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.9194	91.94%
CYP3A4 substrate	-	0.5912	59.12%
CYP2C9 substrate	+	0.5652	56.52%
CYP2D6 substrate	-	0.7325	73.25%
CYP3A4 inhibition	+	0.7644	76.44%
CYP2C9 inhibition	-	0.5141	51.41%
CYP2C19 inhibition	+	0.7298	72.98%
CYP2D6 inhibition	+	0.5795	57.95%
CYP1A2 inhibition	+	0.6273	62.73%
CYP2C8 inhibition	-	0.6442	64.42%
CYP inhibitory promiscuity	+	0.8790	87.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Non-required	0.3609	36.09%
Eye corrosion	-	0.9691	96.91%
Eye irritation	+	0.9188	91.88%
Skin irritation	-	0.7352	73.52%
Skin corrosion	-	0.9616	96.16%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6603	66.03%
Micronuclear	+	0.5781	57.81%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.4768	47.68%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.5056	50.56%
Estrogen receptor binding	+	0.5798	57.98%
Androgen receptor binding	-	0.7013	70.13%
Thyroid receptor binding	-	0.6349	63.49%
Glucocorticoid receptor binding	-	0.7229	72.29%
Aromatase binding	-	0.7855	78.55%
PPAR gamma	-	0.7336	73.36%
Honey bee toxicity	-	0.8241	82.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9143	91.43%

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	96.75%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.84%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.16%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.59%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.28%	93.99%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	85.89%	82.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.85%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.54%	92.62%
CHEMBL2535	P11166	Glucose transporter	83.45%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.88%	90.00%

Plants that contains it

• Mosla dianthera

Cross-Links

• PubChem: 162878050
• LOTUS: LTS0010720
• wikiData: Q105182677