[2-(5,7-Dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: ba81ce6e-5147-4ed0-81ca-9c6ebae655ee
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-(5,7-dihydroxy-4-oxo-2-propan-2-ylchromen-8-yl)-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C32H30O17/c1-10(2)20-8-15(36)22-13(34)7-14(35)23(27(22)46-20)28-30(49-32(45)12-5-18(39)25(42)19(40)6-12)29(26(43)21(9-33)47-28)48-31(44)11-3-16(37)24(41)17(38)4-11/h3-8,10,21,26,28-30,33-35,37-43H,9H2,1-2H3
• InChI Key: VVAYAJDWIGHJTD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₁₇
• Molecular Weight: 686.60 g/mol
• Exact Mass: 686.14829948 g/mol
• Topological Polar Surface Area (TPSA): 290.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6996	69.96%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7454	74.54%
OATP2B1 inhibitior	-	0.7094	70.94%
OATP1B1 inhibitior	-	0.3162	31.62%
OATP1B3 inhibitior	+	0.9150	91.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8908	89.08%
P-glycoprotein inhibitior	+	0.7083	70.83%
P-glycoprotein substrate	-	0.6187	61.87%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	+	0.5975	59.75%
CYP2D6 substrate	-	0.8637	86.37%
CYP3A4 inhibition	-	0.9052	90.52%
CYP2C9 inhibition	-	0.8216	82.16%
CYP2C19 inhibition	-	0.8999	89.99%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	-	0.8760	87.60%
CYP2C8 inhibition	+	0.4579	45.79%
CYP inhibitory promiscuity	-	0.8512	85.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7428	74.28%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8963	89.63%
Skin irritation	-	0.8509	85.09%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	+	0.5282	52.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7323	73.23%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9082	90.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8209	82.09%
Acute Oral Toxicity (c)	III	0.6345	63.45%
Estrogen receptor binding	+	0.7729	77.29%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6561	65.61%
Aromatase binding	-	0.5123	51.23%
PPAR gamma	+	0.6647	66.47%
Honey bee toxicity	-	0.8204	82.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9216	92.16%

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	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.43%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.48%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.08%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.74%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.13%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.80%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	88.64%	91.49%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.55%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL3194	P02766	Transthyretin	85.86%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.62%	83.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.06%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.59%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.33%	94.42%
CHEMBL4581	P52732	Kinesin-like protein 1	80.86%	93.18%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.78%	99.15%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.51%	95.44%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.33%	100.00%

Plants that contains it

• Kunzea ambigua

Cross-Links

• PubChem: 73802527
• LOTUS: LTS0180881
• wikiData: Q105297570