7-[[3-[(3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: b28412e5-6ac9-4b33-b530-bff3308d623f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[[3-[(3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl)oxy]-6-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C27H24O16/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)38-13)37-27-23(22-20(42-27)17(33)25(36)40-22)43-26-18(34)21-19(41-26)16(32)24(35)39-21/h1-5,13,16-23,26-30,32-34H,6H2
• InChI Key: QLCNJZHWGARWON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₄O₁₆
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.10643467 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -1.34
• H-Bond Acceptor: 16
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8243	82.43%
Caco-2	-	0.9032	90.32%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8263	82.63%
OATP2B1 inhibitior	-	0.7088	70.88%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9737	97.37%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6316	63.16%
P-glycoprotein inhibitior	-	0.5415	54.15%
P-glycoprotein substrate	-	0.7164	71.64%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.8172	81.72%
CYP2C9 inhibition	+	0.7471	74.71%
CYP2C19 inhibition	+	0.5202	52.02%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	-	0.6777	67.77%
CYP2C8 inhibition	+	0.5842	58.42%
CYP inhibitory promiscuity	-	0.7816	78.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4606	46.06%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8904	89.04%
Skin irritation	-	0.7172	71.72%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4437	44.37%
Micronuclear	+	0.8659	86.59%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8751	87.51%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	II	0.2996	29.96%
Estrogen receptor binding	+	0.7928	79.28%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.5310	53.10%
Glucocorticoid receptor binding	+	0.6251	62.51%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6727	67.27%
Honey bee toxicity	-	0.5837	58.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6050	60.50%
Fish aquatic toxicity	+	0.9565	95.65%

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	99.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.18%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.70%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.73%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.03%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.28%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.92%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.77%	94.80%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.84%	92.68%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.42%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.59%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.73%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL3194	P02766	Transthyretin	82.95%	90.71%
CHEMBL4531	P17931	Galectin-3	82.66%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.49%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.46%	99.17%

Plants that contains it

• Perilla frutescens

Cross-Links

• PubChem: 163015734
• LOTUS: LTS0200764
• wikiData: Q105223490