2,3-Dimethoxy-5-[6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol

Details

• Internal ID: cd26e6a4-07bd-48d6-afe1-5934d8231430
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans
• IUPAC Name: 2,3-dimethoxy-5-[6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]phenol
• InChI: InChI=1S/C23H28O8/c1-25-17-7-12(6-16(24)22(17)28-4)20-14-10-31-21(15(14)11-30-20)13-8-18(26-2)23(29-5)19(9-13)27-3/h6-9,14-15,20-21,24H,10-11H2,1-5H3
• InChI Key: WMWXZVURSFZDTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₈
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.17841785 g/mol
• Topological Polar Surface Area (TPSA): 84.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6604	66.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8149	81.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9714	97.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6449	64.49%
P-glycoprotein inhibitior	+	0.6578	65.78%
P-glycoprotein substrate	-	0.9444	94.44%
CYP3A4 substrate	-	0.5065	50.65%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	+	0.4564	45.64%
CYP3A4 inhibition	+	0.6607	66.07%
CYP2C9 inhibition	+	0.7025	70.25%
CYP2C19 inhibition	+	0.7985	79.85%
CYP2D6 inhibition	-	0.8540	85.40%
CYP1A2 inhibition	+	0.5171	51.71%
CYP2C8 inhibition	+	0.5868	58.68%
CYP inhibitory promiscuity	+	0.7993	79.93%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4656	46.56%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8699	86.99%
Skin irritation	-	0.8391	83.91%
Skin corrosion	-	0.9763	97.63%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6640	66.40%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7514	75.14%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8698	86.98%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.7721	77.21%
Androgen receptor binding	+	0.6104	61.04%
Thyroid receptor binding	+	0.6765	67.65%
Glucocorticoid receptor binding	+	0.6869	68.69%
Aromatase binding	-	0.5733	57.33%
PPAR gamma	+	0.6396	63.96%
Honey bee toxicity	-	0.8836	88.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9721	97.21%

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.77%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.69%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.65%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	84.27%	92.98%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.02%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.06%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.98%	92.62%
CHEMBL2535	P11166	Glucose transporter	82.79%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.56%	89.62%

Plants that contains it

• Magnolia kobus

Cross-Links

• PubChem: 162912276
• LOTUS: LTS0112615
• wikiData: Q105308889