[4,5-Dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 9e4e73ee-f432-400c-b5d7-3a7f9977b7bc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-8-yl]oxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2C3=C(C=CC4=C3OC(=CC4=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O
• InChI: InChI=1S/C36H36O16/c37-14-24-29(44)31(46)35(52-26(42)12-3-16-1-6-18(39)7-2-16)34(49-24)27-22(50-36-32(47)30(45)28(43)25(15-38)51-36)11-10-20-21(41)13-23(48-33(20)27)17-4-8-19(40)9-5-17/h1-13,24-25,28-32,34-40,43-47H,14-15H2
• InChI Key: UUNFACZNDXIDIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆O₁₆
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.20033506 g/mol
• Topological Polar Surface Area (TPSA): 262.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -0.17
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• 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	-	0.9144	91.44%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.7075	70.75%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9786	97.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8462	84.62%
P-glycoprotein inhibitior	+	0.6480	64.80%
P-glycoprotein substrate	-	0.5569	55.69%
CYP3A4 substrate	+	0.6757	67.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8660	86.60%
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	+	0.8498	84.98%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.8335	83.35%
Skin corrosion	-	0.9579	95.79%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7226	72.26%
Micronuclear	+	0.6533	65.33%
Hepatotoxicity	-	0.7821	78.21%
skin sensitisation	-	0.8754	87.54%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.9380	93.80%
Acute Oral Toxicity (c)	IV	0.4410	44.10%
Estrogen receptor binding	+	0.8138	81.38%
Androgen receptor binding	+	0.7895	78.95%
Thyroid receptor binding	+	0.5318	53.18%
Glucocorticoid receptor binding	-	0.5244	52.44%
Aromatase binding	-	0.5090	50.90%
PPAR gamma	+	0.7234	72.34%
Honey bee toxicity	-	0.6955	69.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
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	99.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.94%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.59%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	94.39%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL3194	P02766	Transthyretin	92.59%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.90%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.70%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.57%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.65%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.42%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.21%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.76%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.84%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.08%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.62%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.35%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.47%	88.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.44%	92.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.34%	99.15%

Plants that contains it

• Glinus oppositifolius

Cross-Links

• PubChem: 162911908
• LOTUS: LTS0177736
• wikiData: Q105279462