4-[3-(4-Hydroxy-3,5-dimethoxyphenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol

Details

• Internal ID: 4378dfd1-1937-4e52-9bd5-5b1b1dee8778
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
• InChI: InChI=1S/C24H30O8/c1-23-11-31-22(14-9-17(29-5)20(26)18(10-14)30-6)24(23,2)12-32-21(23)13-7-15(27-3)19(25)16(8-13)28-4/h7-10,21-22,25-26H,11-12H2,1-6H3
• InChI Key: WMBGFAAYQOSHMX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.5620	56.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8342	83.42%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4894	48.94%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	-	0.8745	87.45%
CYP3A4 substrate	-	0.5143	51.43%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	+	0.3891	38.91%
CYP3A4 inhibition	-	0.5809	58.09%
CYP2C9 inhibition	-	0.6173	61.73%
CYP2C19 inhibition	-	0.6095	60.95%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.7319	73.19%
CYP2C8 inhibition	+	0.4544	45.44%
CYP inhibitory promiscuity	+	0.5390	53.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4868	48.68%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.6514	65.14%
Skin irritation	-	0.8298	82.98%
Skin corrosion	-	0.9640	96.40%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7208	72.08%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8578	85.78%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7174	71.74%
Acute Oral Toxicity (c)	III	0.5601	56.01%
Estrogen receptor binding	+	0.9246	92.46%
Androgen receptor binding	+	0.6169	61.69%
Thyroid receptor binding	+	0.7596	75.96%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.6231	62.31%
PPAR gamma	+	0.7717	77.17%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9929	99.29%

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	98.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.15%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.40%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.47%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.14%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.47%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.88%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.96%	90.24%

Plants that contains it

• Licaria triandra

Cross-Links

• PubChem: 162962638
• LOTUS: LTS0042124
• wikiData: Q105308420