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

Details

• Internal ID: bb53accd-e463-40a8-a5b2-92eb2d207388
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 3,6-bis(2,6-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
• InChI: InChI=1S/C22H26O6/c1-23-15-7-5-8-16(24-2)19(15)21-13-11-28-22(14(13)12-27-21)20-17(25-3)9-6-10-18(20)26-4/h5-10,13-14,21-22H,11-12H2,1-4H3
• InChI Key: LVUPFEOCDSHRBL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₆
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.17293854 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 6
• 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	+	0.9954	99.54%
Caco-2	+	0.7587	75.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7796	77.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9778	97.78%
OATP1B3 inhibitior	+	0.9828	98.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7664	76.64%
P-glycoprotein inhibitior	+	0.6073	60.73%
P-glycoprotein substrate	-	0.8950	89.50%
CYP3A4 substrate	-	0.5716	57.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4686	46.86%
CYP3A4 inhibition	+	0.5700	57.00%
CYP2C9 inhibition	+	0.7669	76.69%
CYP2C19 inhibition	+	0.8684	86.84%
CYP2D6 inhibition	-	0.7960	79.60%
CYP1A2 inhibition	+	0.7634	76.34%
CYP2C8 inhibition	-	0.7986	79.86%
CYP inhibitory promiscuity	+	0.9072	90.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8908	89.08%
Carcinogenicity (trinary)	Non-required	0.4898	48.98%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.5243	52.43%
Skin irritation	-	0.8603	86.03%
Skin corrosion	-	0.9791	97.91%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8617	86.17%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7668	76.68%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.6233	62.33%
Estrogen receptor binding	+	0.7119	71.19%
Androgen receptor binding	+	0.6463	64.63%
Thyroid receptor binding	+	0.7191	71.91%
Glucocorticoid receptor binding	-	0.5275	52.75%
Aromatase binding	-	0.7720	77.20%
PPAR gamma	+	0.5790	57.90%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9859	98.59%

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	94.08%	96.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.30%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.61%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.57%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.55%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.46%	94.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.72%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.35%	94.00%

Plants that contains it

• Hibiscus taiwanensis

Cross-Links

• PubChem: 163033481
• LOTUS: LTS0207695
• wikiData: Q105158071