[6-[2-[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: ff67feda-3acc-440c-93c9-ea462099b681
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
• InChI: InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3
• InChI Key: SHRUKDVTMUBNTL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₃
• Molecular Weight: 918.80 g/mol
• Exact Mass: 918.24298771 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -2.24
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5206	52.06%
Caco-2	-	0.8784	87.84%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6000	60.00%
OATP2B1 inhibitior	-	0.5739	57.39%
OATP1B1 inhibitior	+	0.8890	88.90%
OATP1B3 inhibitior	+	0.9821	98.21%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6667	66.67%
P-glycoprotein inhibitior	+	0.6975	69.75%
P-glycoprotein substrate	+	0.6277	62.77%
CYP3A4 substrate	+	0.7046	70.46%
CYP2C9 substrate	-	0.8179	81.79%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	-	0.9447	94.47%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8811	88.11%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	+	0.8627	86.27%
CYP inhibitory promiscuity	-	0.7318	73.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.9032	90.32%
Skin irritation	-	0.8395	83.95%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7623	76.23%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9522	95.22%
Acute Oral Toxicity (c)	III	0.5224	52.24%
Estrogen receptor binding	+	0.7969	79.69%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	+	0.5500	55.00%
Glucocorticoid receptor binding	+	0.6162	61.62%
Aromatase binding	+	0.5781	57.81%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.6571	65.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9345	93.45%

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	99.86%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.11%	96.00%
CHEMBL3194	P02766	Transthyretin	93.00%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.91%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.74%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.43%	95.64%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.35%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.91%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.00%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.73%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.47%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.51%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.42%	94.80%
CHEMBL4208	P20618	Proteasome component C5	82.65%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.31%	95.93%
CHEMBL242	Q92731	Estrogen receptor beta	81.30%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.58%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.56%	95.83%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 74978215
• LOTUS: LTS0056376
• wikiData: Q105253168