6-[3,4-Dimethyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuran-5-yl]-4-methoxy-1,3-benzodioxole

Details

• Internal ID: 7878f794-2e0d-415d-9fa5-299ae89e0aa9
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 6-[3,4-dimethyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrofuran-5-yl]-4-methoxy-1,3-benzodioxole
• SMILES (Canonical): CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC
• SMILES (Isomeric): CC1C(OC(=C1C)C2=CC3=C(C(=C2)OC)OCO3)C4=CC(=C(C(=C4)OC)OC)OC
• InChI: InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3
• InChI Key: VPSNRNADTQYGQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₇
• Molecular Weight: 414.40 g/mol
• Exact Mass: 414.16785316 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 7
• 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	+	0.9947	99.47%
Caco-2	+	0.8466	84.66%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6705	67.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8733	87.33%
P-glycoprotein inhibitior	+	0.8382	83.82%
P-glycoprotein substrate	-	0.8330	83.30%
CYP3A4 substrate	+	0.5505	55.05%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	+	0.9499	94.99%
CYP2C9 inhibition	+	0.8620	86.20%
CYP2C19 inhibition	+	0.9494	94.94%
CYP2D6 inhibition	-	0.5336	53.36%
CYP1A2 inhibition	+	0.6626	66.26%
CYP2C8 inhibition	+	0.5854	58.54%
CYP inhibitory promiscuity	+	0.9828	98.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9508	95.08%
Carcinogenicity (trinary)	Non-required	0.4006	40.06%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8508	85.08%
Skin irritation	-	0.7886	78.86%
Skin corrosion	-	0.9678	96.78%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7847	78.47%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6686	66.86%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	+	0.8296	82.96%
Androgen receptor binding	-	0.5627	56.27%
Thyroid receptor binding	+	0.7883	78.83%
Glucocorticoid receptor binding	+	0.7668	76.68%
Aromatase binding	-	0.5247	52.47%
PPAR gamma	+	0.7537	75.37%
Honey bee toxicity	-	0.6025	60.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4302	P08183	P-glycoprotein 1	96.61%	92.98%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.23%	96.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.12%	94.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.67%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.86%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.68%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.49%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.44%	95.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.21%	94.80%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.82%	82.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.99%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.67%	86.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	84.96%	94.03%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.56%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.14%	99.18%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.73%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.36%	96.00%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	80.47%	95.55%

Plants that contains it

• Beilschmiedia tsangii

Cross-Links

• PubChem: 162897990
• LOTUS: LTS0021605
• wikiData: Q105290976