7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxychromen-4-one

Details

• Internal ID: 096962b9-8fdb-4f64-bd24-c7aabe51bcd4
• 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-3-(2-hydroxy-4,5-dimethoxyphenyl)-5,6-dimethoxychromen-4-one
• InChI: InChI=1S/C30H36O17/c1-39-15-5-12(14(32)6-16(15)40-2)13-8-43-17-7-18(25(41-3)26(42-4)20(17)21(13)33)46-28-24(36)23(35)22(34)19(47-28)9-44-29-27(37)30(38,10-31)11-45-29/h5-8,19,22-24,27-29,31-32,34-38H,9-11H2,1-4H3
• InChI Key: NNSNYMPKYJWODW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₇
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.19524968 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6915	69.15%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6475	64.75%
OATP2B1 inhibitior	-	0.5786	57.86%
OATP1B1 inhibitior	+	0.8846	88.46%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7215	72.15%
P-glycoprotein inhibitior	+	0.6294	62.94%
P-glycoprotein substrate	+	0.5786	57.86%
CYP3A4 substrate	+	0.6851	68.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8384	83.84%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.9144	91.44%
CYP2C19 inhibition	-	0.8785	87.85%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.9024	90.24%
CYP2C8 inhibition	+	0.6397	63.97%
CYP inhibitory promiscuity	-	0.8210	82.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5959	59.59%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.9213	92.13%
Skin irritation	-	0.8221	82.21%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6737	67.37%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6621	66.21%
Acute Oral Toxicity (c)	III	0.5545	55.45%
Estrogen receptor binding	+	0.8515	85.15%
Androgen receptor binding	+	0.5702	57.02%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.6901	69.01%
Aromatase binding	+	0.6728	67.28%
PPAR gamma	+	0.7425	74.25%
Honey bee toxicity	-	0.7768	77.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8150	81.50%

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	99.68%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	98.20%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.24%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.17%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	92.08%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.44%	94.75%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.30%	95.83%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.30%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	88.23%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.79%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.37%	96.00%
CHEMBL2535	P11166	Glucose transporter	86.59%	98.75%
CHEMBL4208	P20618	Proteasome component C5	84.45%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.91%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.97%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.60%	96.67%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 162959271
• LOTUS: LTS0091426
• wikiData: Q105182293