7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one

Details

• Internal ID: 601b8870-17a3-4047-80e3-80699c6d8677
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
• InChI: InChI=1S/C28H32O14/c1-36-14-5-3-13(4-6-14)16-9-38-23-15(19(16)30)7-8-17(24(23)37-2)41-26-22(33)21(32)20(31)18(42-26)10-39-27-25(34)28(35,11-29)12-40-27/h3-9,18,20-22,25-27,29,31-35H,10-12H2,1-2H3
• InChI Key: OLLIISPFUQXHLB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₄
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.17920569 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.88
• H-Bond Acceptor: 14
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6887	68.87%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6723	67.23%
OATP2B1 inhibitior	-	0.8524	85.24%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7918	79.18%
P-glycoprotein inhibitior	-	0.4439	44.39%
P-glycoprotein substrate	-	0.6101	61.01%
CYP3A4 substrate	+	0.6935	69.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.8532	85.32%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.9039	90.39%
CYP2C8 inhibition	+	0.6606	66.06%
CYP inhibitory promiscuity	-	0.8191	81.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6033	60.33%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9382	93.82%
Skin irritation	-	0.8219	82.19%
Skin corrosion	-	0.9504	95.04%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7266	72.66%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6328	63.28%
Acute Oral Toxicity (c)	III	0.6058	60.58%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	+	0.6837	68.37%
Thyroid receptor binding	+	0.5299	52.99%
Glucocorticoid receptor binding	+	0.6286	62.86%
Aromatase binding	+	0.5948	59.48%
PPAR gamma	+	0.7314	73.14%
Honey bee toxicity	-	0.8106	81.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8108	81.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4302	P08183	P-glycoprotein 1	99.19%	92.98%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.33%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.07%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	89.71%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.90%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	86.50%	95.93%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.95%	95.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.58%	94.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.74%	95.83%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.38%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.21%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.78%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.00%	97.28%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.21%	96.77%
CHEMBL5747	Q92793	CREB-binding protein	80.72%	95.12%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 163059155
• LOTUS: LTS0094317
• wikiData: Q105194013