[6-[2-(Dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-(8-hydroxyfuro[3,4-g][1,3]benzodioxol-6-yl)methanone

Details

• Internal ID: c2efe073-7342-4e35-a18c-f20316e64dc1
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: [6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]-(8-hydroxyfuro[3,4-g][1,3]benzodioxol-6-yl)methanone
• SMILES (Canonical): CN(C)CCC1=CC2=C(C=C1C(=O)C3=C4C=CC5=C(C4=C(O3)O)OCO5)OCO2
• SMILES (Isomeric): CN(C)CCC1=CC2=C(C=C1C(=O)C3=C4C=CC5=C(C4=C(O3)O)OCO5)OCO2
• InChI: InChI=1S/C21H19NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,24H,5-6,9-10H2,1-2H3
• InChI Key: IOVXEDZZHJFBIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₉NO₇
• Molecular Weight: 397.40 g/mol
• Exact Mass: 397.11615195 g/mol
• Topological Polar Surface Area (TPSA): 90.60 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9544	95.44%
Caco-2	+	0.5477	54.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5049	50.49%
OATP2B1 inhibitior	-	0.8650	86.50%
OATP1B1 inhibitior	+	0.8804	88.04%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.6910	69.10%
P-glycoprotein inhibitior	+	0.7545	75.45%
P-glycoprotein substrate	-	0.5707	57.07%
CYP3A4 substrate	+	0.6200	62.00%
CYP2C9 substrate	-	0.7881	78.81%
CYP2D6 substrate	+	0.3669	36.69%
CYP3A4 inhibition	+	0.5287	52.87%
CYP2C9 inhibition	-	0.6312	63.12%
CYP2C19 inhibition	-	0.6982	69.82%
CYP2D6 inhibition	+	0.6990	69.90%
CYP1A2 inhibition	+	0.5331	53.31%
CYP2C8 inhibition	-	0.7176	71.76%
CYP inhibitory promiscuity	-	0.7820	78.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5802	58.02%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8656	86.56%
Skin irritation	-	0.7681	76.81%
Skin corrosion	-	0.9239	92.39%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6068	60.68%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8173	81.73%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7229	72.29%
Acute Oral Toxicity (c)	III	0.6816	68.16%
Estrogen receptor binding	+	0.7791	77.91%
Androgen receptor binding	+	0.7188	71.88%
Thyroid receptor binding	-	0.5180	51.80%
Glucocorticoid receptor binding	+	0.7717	77.17%
Aromatase binding	+	0.7289	72.89%
PPAR gamma	+	0.8224	82.24%
Honey bee toxicity	-	0.8732	87.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9059	90.59%

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	98.58%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.60%	96.77%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.00%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.53%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL240	Q12809	HERG	88.27%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	88.08%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.86%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.47%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.13%	98.75%

Plants that contains it

• Fumaria vaillantii

Cross-Links

• PubChem: 15226320
• LOTUS: LTS0268521
• wikiData: Q105116944