[6-[3-[6-[[3,5-Dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: c25ba617-4b94-4260-9b51-5dea87296f6f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[3-[6-[[3,5-dihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxymethyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-70,74-89H,19-23H2,1-4H3
• InChI Key: QPIOTFGKIWQUCQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₈₀O₃₉
• Molecular Weight: 1509.30 g/mol
• Exact Mass: 1508.4276727 g/mol
• Topological Polar Surface Area (TPSA): 592.00 Ų
• XlogP: -4.70
• Atomic LogP (AlogP): -5.72
• H-Bond Acceptor: 39
• H-Bond Donor: 19
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5284	52.84%
Caco-2	-	0.8566	85.66%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4963	49.63%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9721	97.21%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9184	91.84%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.6373	63.73%
CYP3A4 substrate	+	0.7011	70.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8600	86.00%
CYP3A4 inhibition	-	0.9320	93.20%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.9209	92.09%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.9398	93.98%
CYP2C8 inhibition	+	0.8395	83.95%
CYP inhibitory promiscuity	-	0.7831	78.31%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8479	84.79%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6328	63.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7841	78.41%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.7466	74.66%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8867	88.67%
Acute Oral Toxicity (c)	III	0.6211	62.11%
Estrogen receptor binding	+	0.6551	65.51%
Androgen receptor binding	+	0.7178	71.78%
Thyroid receptor binding	+	0.6534	65.34%
Glucocorticoid receptor binding	+	0.7568	75.68%
Aromatase binding	+	0.6708	67.08%
PPAR gamma	+	0.8034	80.34%
Honey bee toxicity	-	0.6596	65.96%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9012	90.12%

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	99.44%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.35%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.83%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.29%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.10%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.56%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.54%	99.15%
CHEMBL3194	P02766	Transthyretin	92.54%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.36%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.66%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.12%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.02%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	87.52%	98.21%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.57%	95.53%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.86%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	84.82%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.49%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.39%	96.21%
CHEMBL1907	P15144	Aminopeptidase N	83.01%	93.31%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.87%	95.83%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.84%	80.78%

Plants that contains it

• Dioscorea alata

Cross-Links

• PubChem: 163195899
• LOTUS: LTS0220846
• wikiData: Q105225408