3,6-Bis(2,3-dimethoxyphenoxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

Details

• Internal ID: 9245cb70-7262-4291-8b4a-ef34b935d9de
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 3,6-bis(2,3-dimethoxyphenoxy)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
• InChI: InChI=1S/C22H26O8/c1-23-15-7-5-9-17(19(15)25-3)29-21-13-11-28-22(14(13)12-27-21)30-18-10-6-8-16(24-2)20(18)26-4/h5-10,13-14,21-22H,11-12H2,1-4H3
• InChI Key: NEWIMESFSVSIEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₈
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.16276778 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.6404	64.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6840	68.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9738	97.38%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8354	83.54%
P-glycoprotein inhibitior	+	0.7358	73.58%
P-glycoprotein substrate	-	0.9163	91.63%
CYP3A4 substrate	-	0.5090	50.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6623	66.23%
CYP3A4 inhibition	+	0.6578	65.78%
CYP2C9 inhibition	+	0.7048	70.48%
CYP2C19 inhibition	+	0.8844	88.44%
CYP2D6 inhibition	-	0.6594	65.94%
CYP1A2 inhibition	+	0.7703	77.03%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	+	0.8383	83.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9108	91.08%
Carcinogenicity (trinary)	Non-required	0.4476	44.76%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8443	84.43%
Skin irritation	-	0.8588	85.88%
Skin corrosion	-	0.9803	98.03%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8619	86.19%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.5995	59.95%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6910	69.10%
Acute Oral Toxicity (c)	III	0.5539	55.39%
Estrogen receptor binding	+	0.7211	72.11%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6516	65.16%
Glucocorticoid receptor binding	+	0.6873	68.73%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9862	98.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.06%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.10%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.23%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.67%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.48%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.94%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.22%	93.99%

Plants that contains it

• Tamarix aphylla

Cross-Links

• PubChem: 15714542
• LOTUS: LTS0106918
• wikiData: Q105178234