[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Details

• Internal ID: e487fcbf-1b2c-4d27-a2d3-4515cad44529
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
• InChI: InChI=1S/C39H32O13/c40-25-12-6-23(7-13-25)9-17-34(45)52-38-36(46)32(21-48-33(44)16-8-22-4-2-1-3-5-22)51-39(37(38)47)49-27-18-28(42)35-29(43)20-30(50-31(35)19-27)24-10-14-26(41)15-11-24/h1-20,32,36-42,46-47H,21H2/b16-8+,17-9+/t32-,36-,37-,38+,39-/m1/s1
• InChI Key: XLRROJNLELUHOS-FTJBIWNASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₃
• Molecular Weight: 708.70 g/mol
• Exact Mass: 708.18429107 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8435	84.35%
Caco-2	-	0.8953	89.53%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6410	64.10%
OATP2B1 inhibitior	-	0.6966	69.66%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.8074	80.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8067	80.67%
P-glycoprotein inhibitior	+	0.7250	72.50%
P-glycoprotein substrate	-	0.6352	63.52%
CYP3A4 substrate	+	0.6583	65.83%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.8881	88.81%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.9560	95.60%
CYP2C8 inhibition	+	0.8778	87.78%
CYP inhibitory promiscuity	-	0.6298	62.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8921	89.21%
Skin irritation	-	0.7917	79.17%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4740	47.40%
Micronuclear	+	0.7292	72.92%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8672	86.72%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9593	95.93%
Acute Oral Toxicity (c)	III	0.5161	51.61%
Estrogen receptor binding	+	0.8039	80.39%
Androgen receptor binding	+	0.8464	84.64%
Thyroid receptor binding	+	0.5683	56.83%
Glucocorticoid receptor binding	+	0.6624	66.24%
Aromatase binding	+	0.5394	53.94%
PPAR gamma	+	0.7361	73.61%
Honey bee toxicity	-	0.6773	67.73%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9494	94.94%

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	99.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.64%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.23%	86.33%
CHEMBL3194	P02766	Transthyretin	95.67%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.27%	91.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.59%	99.15%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.22%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.90%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.70%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.60%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.28%	83.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.69%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.41%	85.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.21%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.06%	99.23%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.64%	88.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.30%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.21%	95.89%

Plants that contains it

• Marrubium velutinum

Cross-Links

• PubChem: 44429741
• LOTUS: LTS0025676
• wikiData: Q105330312