[(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 410d5845-f127-4c6a-bd54-a4fa5a5d300f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/b9-4+/t22-,26+,27+,29+,31-/m0/s1
• InChI Key: LKWIXESNIMZHTI-FHOKKCHRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₄
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.14790556 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4658	46.58%
Caco-2	-	0.8898	88.98%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5729	57.29%
OATP2B1 inhibitior	-	0.5654	56.54%
OATP1B1 inhibitior	+	0.8737	87.37%
OATP1B3 inhibitior	+	0.9805	98.05%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6104	61.04%
P-glycoprotein inhibitior	+	0.6712	67.12%
P-glycoprotein substrate	+	0.5348	53.48%
CYP3A4 substrate	+	0.6893	68.93%
CYP2C9 substrate	-	0.8144	81.44%
CYP2D6 substrate	-	0.8660	86.60%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.7394	73.94%
CYP2C19 inhibition	-	0.8712	87.12%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	-	0.9238	92.38%
CYP2C8 inhibition	+	0.9059	90.59%
CYP inhibitory promiscuity	-	0.6286	62.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9023	90.23%
Skin irritation	-	0.8203	82.03%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.6765	67.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.4109	41.09%
Micronuclear	+	0.6733	67.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8923	89.23%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9090	90.90%
Acute Oral Toxicity (c)	III	0.5822	58.22%
Estrogen receptor binding	+	0.7622	76.22%
Androgen receptor binding	+	0.7842	78.42%
Thyroid receptor binding	-	0.5160	51.60%
Glucocorticoid receptor binding	+	0.7210	72.10%
Aromatase binding	-	0.5058	50.58%
PPAR gamma	+	0.6803	68.03%
Honey bee toxicity	-	0.7208	72.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8858	88.58%

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	99.45%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL3194	P02766	Transthyretin	95.54%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.51%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.35%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.60%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.80%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.34%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.81%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.59%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.82%	99.15%
CHEMBL4208	P20618	Proteasome component C5	83.57%	90.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.08%	95.64%
CHEMBL242	Q92731	Estrogen receptor beta	83.05%	98.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.76%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.17%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.01%	95.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.25%	94.33%

Plants that contains it

• Tribulus terrestris

Cross-Links

• PubChem: 163059546
• LOTUS: LTS0226622
• wikiData: Q105153318