[3,4,5-trihydroxy-6-[[3-(6-methoxy-1,3-benzodioxol-5-yl)-2H-chromen-7-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 2787633b-9b8d-4c4b-9d43-b03fd458dabe
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3-(6-methoxy-1,3-benzodioxol-5-yl)-2H-chromen-7-yl]oxy]oxan-2-yl]methyl acetate
• InChI: InChI=1S/C25H26O11/c1-12(26)31-10-21-22(27)23(28)24(29)25(36-21)35-15-4-3-13-5-14(9-32-17(13)6-15)16-7-19-20(34-11-33-19)8-18(16)30-2/h3-8,21-25,27-29H,9-11H2,1-2H3
• InChI Key: FFIZWGZANYMQEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₁₁
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.14751164 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.11
• H-Bond Acceptor: 11
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8719	87.19%
Caco-2	-	0.7849	78.49%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6657	66.57%
OATP2B1 inhibitior	-	0.8632	86.32%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9593	95.93%
P-glycoprotein inhibitior	+	0.7152	71.52%
P-glycoprotein substrate	-	0.6960	69.60%
CYP3A4 substrate	+	0.6495	64.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.5446	54.46%
CYP2C9 inhibition	-	0.6479	64.79%
CYP2C19 inhibition	+	0.5447	54.47%
CYP2D6 inhibition	-	0.7960	79.60%
CYP1A2 inhibition	-	0.8104	81.04%
CYP2C8 inhibition	+	0.4871	48.71%
CYP inhibitory promiscuity	+	0.7794	77.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9437	94.37%
Skin irritation	-	0.7890	78.90%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7354	73.54%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8250	82.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6189	61.89%
Acute Oral Toxicity (c)	III	0.6136	61.36%
Estrogen receptor binding	+	0.8673	86.73%
Androgen receptor binding	+	0.5379	53.79%
Thyroid receptor binding	+	0.5248	52.48%
Glucocorticoid receptor binding	+	0.6488	64.88%
Aromatase binding	-	0.4949	49.49%
PPAR gamma	+	0.7506	75.06%
Honey bee toxicity	-	0.7925	79.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	+	0.9746	97.46%

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	98.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.62%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.49%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.32%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.13%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.78%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.30%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.15%	92.62%
CHEMBL4208	P20618	Proteasome component C5	90.55%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.72%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.23%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.15%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.78%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.20%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.82%	97.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.96%	97.36%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.62%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	83.31%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.88%	94.33%
CHEMBL2535	P11166	Glucose transporter	80.72%	98.75%

Plants that contains it

• Cicer judaicum

Cross-Links

• PubChem: 162865486
• LOTUS: LTS0115560
• wikiData: Q104994472