[3,4,5-Trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 01341aec-994e-4c6e-a064-c43b1a792ab1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid 3p-O-p-coumaroyl glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(35)41-12-21-24(36)26(38)28(40)30(44-21)43-19-9-14(4-7-17(19)33)29-27(39)25(37)23-18(34)10-16(32)11-20(23)42-29/h1-11,21,24,26,28,30-34,36,38-40H,12H2
• InChI Key: LUUMMUFQGCKXNB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₄
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.13225550 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4689	46.89%
Caco-2	-	0.9099	90.99%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5846	58.46%
OATP2B1 inhibitior	-	0.5571	55.71%
OATP1B1 inhibitior	+	0.8377	83.77%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6736	67.36%
P-glycoprotein inhibitior	+	0.6462	64.62%
P-glycoprotein substrate	-	0.5367	53.67%
CYP3A4 substrate	+	0.6777	67.77%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8724	87.24%
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	+	0.9317	93.17%
CYP inhibitory promiscuity	-	0.7755	77.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.5928	59.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3731	37.31%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.6946	69.46%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.9516	95.16%
Acute Oral Toxicity (c)	III	0.4048	40.48%
Estrogen receptor binding	+	0.7903	79.03%
Androgen receptor binding	+	0.7632	76.32%
Thyroid receptor binding	+	0.5291	52.91%
Glucocorticoid receptor binding	+	0.6550	65.50%
Aromatase binding	+	0.5388	53.88%
PPAR gamma	+	0.7032	70.32%
Honey bee toxicity	-	0.7515	75.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9677	96.77%

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	99.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.74%	89.00%
CHEMBL3194	P02766	Transthyretin	97.99%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.25%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	97.11%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.89%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	91.15%	95.78%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.08%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.29%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.20%	99.15%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.72%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.90%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.03%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.74%	95.50%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.38%	96.12%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%

Plants that contains it

• Rosa davurica

Cross-Links

• PubChem: 162976477
• LOTUS: LTS0041395
• wikiData: Q105157662