[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 0d16502b-7c51-4c85-8e65-1bfc0de2274d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C31H28O13/c1-40-23-10-16(5-8-19(23)33)22-13-21(35)27-20(34)11-18(12-24(27)43-22)42-31-30(39)29(38)28(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,28-34,37-39H,14H2,1H3/b9-4+/t25-,28-,29+,30-,31-/m1/s1
• InChI Key: UYBZJEQWERUTFO-ACKBESTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₃
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.15299094 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5720	57.20%
Caco-2	-	0.8987	89.87%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5995	59.95%
OATP2B1 inhibitior	+	0.5687	56.87%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9809	98.09%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7062	70.62%
P-glycoprotein inhibitior	+	0.6725	67.25%
P-glycoprotein substrate	+	0.5060	50.60%
CYP3A4 substrate	+	0.6463	64.63%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8666	86.66%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.8007	80.07%
CYP2C19 inhibition	-	0.8490	84.90%
CYP2D6 inhibition	-	0.9305	93.05%
CYP1A2 inhibition	-	0.9125	91.25%
CYP2C8 inhibition	+	0.8721	87.21%
CYP inhibitory promiscuity	-	0.7321	73.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6214	62.14%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.8169	81.69%
Skin corrosion	-	0.9464	94.64%
Ames mutagenesis	-	0.6628	66.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4137	41.37%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9075	90.75%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9321	93.21%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	+	0.8009	80.09%
Androgen receptor binding	+	0.7601	76.01%
Thyroid receptor binding	+	0.5718	57.18%
Glucocorticoid receptor binding	+	0.7141	71.41%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7210	72.10%
Honey bee toxicity	-	0.7057	70.57%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9399	93.99%

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	99.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.63%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.57%	89.00%
CHEMBL3194	P02766	Transthyretin	96.46%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.69%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.15%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.49%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.00%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.61%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.29%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.68%	90.71%
CHEMBL3438	Q05513	Protein kinase C zeta	87.09%	88.48%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.44%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.05%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.46%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.38%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.99%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.57%	89.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.27%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Marrubium velutinum

Cross-Links

• PubChem: 102511654
• LOTUS: LTS0217051
• wikiData: Q105281280