[3,4,5-Trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0dba42c0-657d-4822-9fe3-4af606936458
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name	[3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O
SMILES (Isomeric)	C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O
InChI	InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2
InChI Key	PLORCKNHUZJPKH-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₈O₁₂
Molecular Weight	580.50 g/mol
Exact Mass	580.15807632 g/mol
Topological Polar Surface Area (TPSA)	192.00 Å²
XlogP	2.30
Atomic LogP (AlogP)	1.95
H-Bond Acceptor	12
H-Bond Donor	6
Rotatable Bonds	7

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4689	46.89%
Caco-2	-	0.9065	90.65%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5846	58.46%
OATP2B1 inhibitior	-	0.8401	84.01%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7863	78.63%
P-glycoprotein inhibitior	+	0.6094	60.94%
P-glycoprotein substrate	-	0.7727	77.27%
CYP3A4 substrate	+	0.6462	64.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8640	86.40%
CYP3A4 inhibition	-	0.8901	89.01%
CYP2C9 inhibition	-	0.8448	84.48%
CYP2C19 inhibition	-	0.8659	86.59%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.9312	93.12%
CYP2C8 inhibition	+	0.6878	68.78%
CYP inhibitory promiscuity	-	0.7755	77.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8941	89.41%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5357	53.57%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7730	77.30%
Acute Oral Toxicity (c)	III	0.4048	40.48%
Estrogen receptor binding	+	0.7647	76.47%
Androgen receptor binding	+	0.6093	60.93%
Thyroid receptor binding	+	0.5415	54.15%
Glucocorticoid receptor binding	+	0.6361	63.61%
Aromatase binding	+	0.5245	52.45%
PPAR gamma	+	0.7059	70.59%
Honey bee toxicity	-	0.7200	72.00%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9677	96.77%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.27%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.84%	94.45%
CHEMBL3194	P02766	Transthyretin	91.56%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.93%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.57%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.33%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.14%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.94%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.87%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.25%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.48%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.39%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.31%	95.78%
CHEMBL226	P30542	Adenosine A1 receptor	81.63%	95.93%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.07%	89.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.95%	91.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.63%	85.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.