7-Methoxy-6-methyl-1,3-benzodioxol-4-ol

Details

• Internal ID: 1a43d8d4-9842-4ab9-a7b8-2bf14baa18d9
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 7-methoxy-6-methyl-1,3-benzodioxol-4-ol
• SMILES (Canonical): CC1=CC(=C2C(=C1OC)OCO2)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1OC)OCO2)O
• InChI: InChI=1S/C9H10O4/c1-5-3-6(10)8-9(7(5)11-2)13-4-12-8/h3,10H,4H2,1-2H3
• InChI Key: ATGHTRRCJPLMNQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₄
• Molecular Weight: 182.17 g/mol
• Exact Mass: 182.05790880 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9589	95.89%
Caco-2	+	0.7310	73.10%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6548	65.48%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9650	96.50%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8829	88.29%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9825	98.25%
CYP3A4 substrate	-	0.6535	65.35%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.6622	66.22%
CYP3A4 inhibition	+	0.6246	62.46%
CYP2C9 inhibition	+	0.7043	70.43%
CYP2C19 inhibition	+	0.6916	69.16%
CYP2D6 inhibition	+	0.6536	65.36%
CYP1A2 inhibition	+	0.6640	66.40%
CYP2C8 inhibition	-	0.8762	87.62%
CYP inhibitory promiscuity	+	0.7051	70.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4171	41.71%
Eye corrosion	-	0.9721	97.21%
Eye irritation	+	0.9874	98.74%
Skin irritation	-	0.6822	68.22%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5728	57.28%
Micronuclear	+	0.6081	60.81%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.6533	65.33%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6796	67.96%
Acute Oral Toxicity (c)	III	0.5040	50.40%
Estrogen receptor binding	-	0.5855	58.55%
Androgen receptor binding	-	0.7453	74.53%
Thyroid receptor binding	-	0.6765	67.65%
Glucocorticoid receptor binding	-	0.8050	80.50%
Aromatase binding	-	0.8168	81.68%
PPAR gamma	-	0.7225	72.25%
Honey bee toxicity	-	0.9507	95.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7371	73.71%

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	98.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.49%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.37%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.20%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.77%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.56%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.25%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.35%	93.40%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.15%	82.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.72%	96.77%

Plants that contains it

• Derris laxiflora

Cross-Links

• PubChem: 25157270
• LOTUS: LTS0253835
• wikiData: Q104918393