9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-(3,4,5-trimethoxyoxan-2-yl)oxy-3H-benzo[f][2]benzofuran-1-one

Details

• Internal ID: 21f0fc4c-e893-48cc-8155-610c3c8d0d91
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-(3,4,5-trimethoxyoxan-2-yl)oxy-3H-benzo[f][2]benzofuran-1-one
• InChI: InChI=1S/C29H30O11/c1-31-19-9-15-16(10-20(19)32-2)25(40-29-27(35-5)26(34-4)22(33-3)12-37-29)17-11-36-28(30)24(17)23(15)14-6-7-18-21(8-14)39-13-38-18/h6-10,22,26-27,29H,11-13H2,1-5H3
• InChI Key: LZXXMGFJLMMPML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₁
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.17881177 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 11
• 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	+	0.9841	98.41%
Caco-2	+	0.5217	52.17%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6659	66.59%
OATP2B1 inhibitior	-	0.7287	72.87%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9909	99.09%
P-glycoprotein inhibitior	+	0.8970	89.70%
P-glycoprotein substrate	-	0.5393	53.93%
CYP3A4 substrate	+	0.6573	65.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8536	85.36%
CYP3A4 inhibition	+	0.6977	69.77%
CYP2C9 inhibition	-	0.5373	53.73%
CYP2C19 inhibition	+	0.7824	78.24%
CYP2D6 inhibition	-	0.8520	85.20%
CYP1A2 inhibition	-	0.7697	76.97%
CYP2C8 inhibition	+	0.6231	62.31%
CYP inhibitory promiscuity	+	0.8143	81.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.8227	82.27%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8120	81.20%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7639	76.39%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7377	73.77%
Acute Oral Toxicity (c)	I	0.4868	48.68%
Estrogen receptor binding	+	0.7912	79.12%
Androgen receptor binding	+	0.7368	73.68%
Thyroid receptor binding	+	0.6401	64.01%
Glucocorticoid receptor binding	+	0.8937	89.37%
Aromatase binding	-	0.5435	54.35%
PPAR gamma	+	0.7120	71.20%
Honey bee toxicity	-	0.6606	66.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9356	93.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	97.85%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.80%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.19%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.55%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.19%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.02%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	92.31%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	91.19%	93.31%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.04%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.44%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL2535	P11166	Glucose transporter	86.76%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.38%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.95%	97.28%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	83.90%	95.53%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.68%	94.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.51%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.68%	92.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.61%	92.94%
CHEMBL3438	Q05513	Protein kinase C zeta	80.60%	88.48%

Plants that contains it

• Phyllanthus taxodiifolius

Cross-Links

• PubChem: 72681024
• LOTUS: LTS0214249
• wikiData: Q105160204