6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one

Details

• Internal ID: f71e1820-2a1a-4347-9bf1-5b8fc4976d7a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one
• InChI: InChI=1S/C25H32O14/c1-8(28)3-10-4-11(29)16-9(2)17(12(30)5-13(16)36-10)23-24(21(34)19(32)14(6-26)37-23)39-25-22(35)20(33)18(31)15(7-27)38-25/h4-5,14-15,18-27,30-35H,3,6-7H2,1-2H3
• InChI Key: FRFLIZLVQPIJBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₁₄
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.17920569 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -2.72
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6188	61.88%
Caco-2	-	0.8749	87.49%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6278	62.78%
OATP2B1 inhibitior	-	0.8509	85.09%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7199	71.99%
P-glycoprotein inhibitior	-	0.6703	67.03%
P-glycoprotein substrate	-	0.7202	72.02%
CYP3A4 substrate	+	0.6329	63.29%
CYP2C9 substrate	-	0.8121	81.21%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9312	93.12%
CYP2C9 inhibition	-	0.8945	89.45%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9643	96.43%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	-	0.5810	58.10%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6936	69.36%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.8617	86.17%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	+	0.6045	60.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.4540	45.40%
Micronuclear	+	0.6074	60.74%
Hepatotoxicity	-	0.8591	85.91%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7934	79.34%
Acute Oral Toxicity (c)	III	0.5808	58.08%
Estrogen receptor binding	+	0.8315	83.15%
Androgen receptor binding	+	0.6731	67.31%
Thyroid receptor binding	-	0.5542	55.42%
Glucocorticoid receptor binding	+	0.6404	64.04%
Aromatase binding	+	0.6720	67.20%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.7563	75.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9361	93.61%

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	99.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.50%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.91%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.70%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.37%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.77%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.84%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.77%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%

Plants that contains it

• Chrozophora plicata

Cross-Links

• PubChem: 14162662
• LOTUS: LTS0060495
• wikiData: Q105000154