[6-[2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: be504463-79e1-4ad9-bb8b-233e2e449f1d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: [6-[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
• InChI: InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2
• InChI Key: RECLDAGWBWVMCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₇
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.19524968 g/mol
• Topological Polar Surface Area (TPSA): 283.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.11
• H-Bond Acceptor: 17
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5570	55.70%
Caco-2	-	0.9032	90.32%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.7070	70.70%
OATP1B1 inhibitior	+	0.8403	84.03%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5716	57.16%
P-glycoprotein inhibitior	+	0.5959	59.59%
P-glycoprotein substrate	-	0.5969	59.69%
CYP3A4 substrate	+	0.6804	68.04%
CYP2C9 substrate	-	0.8109	81.09%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.8990	89.90%
CYP2C19 inhibition	-	0.8708	87.08%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.9325	93.25%
CYP2C8 inhibition	+	0.8314	83.14%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9067	90.67%
Skin irritation	-	0.8335	83.35%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.5501	55.01%
Human Ether-a-go-go-Related Gene inhibition	+	0.6802	68.02%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.8662	86.62%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9495	94.95%
Acute Oral Toxicity (c)	IV	0.4410	44.10%
Estrogen receptor binding	+	0.7945	79.45%
Androgen receptor binding	+	0.7868	78.68%
Thyroid receptor binding	+	0.5284	52.84%
Glucocorticoid receptor binding	+	0.5513	55.13%
Aromatase binding	+	0.6167	61.67%
PPAR gamma	+	0.7295	72.95%
Honey bee toxicity	-	0.6526	65.26%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9324	93.24%

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	99.75%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.21%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.72%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.12%	91.49%
CHEMBL3194	P02766	Transthyretin	95.68%	90.71%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.84%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.52%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.86%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.73%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.12%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.30%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.17%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.31%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.75%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.21%	95.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.54%	97.28%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.42%	95.83%

Plants that contains it

• Cucumis sativus
• Oxalis triangularis

Cross-Links

• PubChem: 74977469
• LOTUS: LTS0266217
• wikiData: Q105234628