[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 7dabefd9-41fa-4076-b0e1-82c1130f330e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C32H30O15/c1-15(33)44-14-25-29(42)30(43)31(47-26(39)11-5-17-4-9-21(36)23(38)13-17)32(46-25)45-24-10-6-18(27(40)28(24)41)19(34)7-2-16-3-8-20(35)22(37)12-16/h2-13,25,29-32,35-38,40-43H,14H2,1H3/b7-2+,11-5+/t25-,29-,30+,31-,32-/m1/s1
• InChI Key: IBRTYDZLUQXQRB-LWMDQMDGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₁₅
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.15847025 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 15
• H-Bond Donor: 8
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7105	71.05%
Caco-2	-	0.8981	89.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	0.5644	56.44%
OATP1B1 inhibitior	+	0.8837	88.37%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9090	90.90%
P-glycoprotein inhibitior	+	0.6938	69.38%
P-glycoprotein substrate	-	0.7109	71.09%
CYP3A4 substrate	+	0.6246	62.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8809	88.09%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.6857	68.57%
CYP2C19 inhibition	-	0.7744	77.44%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.6873	68.73%
CYP2C8 inhibition	+	0.7588	75.88%
CYP inhibitory promiscuity	-	0.7603	76.03%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7201	72.01%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8992	89.92%
Skin irritation	-	0.8196	81.96%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6813	68.13%
Micronuclear	+	0.5566	55.66%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.8649	86.49%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.9524	95.24%
Acute Oral Toxicity (c)	III	0.7177	71.77%
Estrogen receptor binding	+	0.7438	74.38%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.5476	54.76%
Glucocorticoid receptor binding	+	0.5462	54.62%
Aromatase binding	-	0.5509	55.09%
PPAR gamma	+	0.6878	68.78%
Honey bee toxicity	-	0.7878	78.78%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.74%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.66%	86.33%
CHEMBL3194	P02766	Transthyretin	95.87%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.94%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.65%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.60%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.11%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.60%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.37%	89.34%
CHEMBL4208	P20618	Proteasome component C5	87.04%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.77%	80.78%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.45%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.03%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.54%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.42%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.88%	96.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.64%	83.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.08%	82.50%

Plants that contains it

• Bidens frondosa

Cross-Links

• PubChem: 15755764
• LOTUS: LTS0162432
• wikiData: Q105110762