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

Details

• Internal ID: c6ec52f5-5e16-4b13-9d8b-3a577f835a12
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3S,4S,5S,6R)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[5-hydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-methyloxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C69H82O35/c1-25-43(76)49(82)52(85)64(91-25)90-24-39-47(80)60(102-66-54(87)51(84)45(78)27(3)93-66)63(100-41(75)21-11-31-8-16-34(71)17-9-31)69(98-39)104-61-48(81)42-37(73)22-36(23-38(42)97-58(61)32-12-18-35(72)19-13-32)96-67-56(89)62(57(29(5)95-67)99-40(74)20-10-30-6-14-33(70)15-7-30)103-68-55(88)59(46(79)28(4)94-68)101-65-53(86)50(83)44(77)26(2)92-65/h6-23,25-29,39,43-47,49-57,59-60,62-73,76-80,82-89H,24H2,1-5H3/b20-10-,21-11+/t25-,26-,27-,28-,29-,39+,43-,44-,45-,46-,47+,49+,50+,51+,52-,53-,54-,55-,56-,57-,59+,60-,62-,63+,64-,65+,66+,67+,68+,69-/m0/s1
• InChI Key: GLZCDOPYAWLZBE-ASNGGVSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₈₂O₃₅
• Molecular Weight: 1471.40 g/mol
• Exact Mass: 1470.4636643 g/mol
• Topological Polar Surface Area (TPSA): 534.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -2.40
• H-Bond Acceptor: 35
• H-Bond Donor: 17
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5600	56.00%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6526	65.26%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9120	91.20%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.7112	71.12%
CYP3A4 substrate	+	0.7010	70.10%
CYP2C9 substrate	-	0.8189	81.89%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.8904	89.04%
CYP2C19 inhibition	-	0.9287	92.87%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.9088	90.88%
CYP2C8 inhibition	+	0.8606	86.06%
CYP inhibitory promiscuity	-	0.7292	72.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.8361	83.61%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7977	79.77%
Micronuclear	+	0.6992	69.92%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.9081	90.81%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9412	94.12%
Acute Oral Toxicity (c)	III	0.5695	56.95%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.6892	68.92%
Thyroid receptor binding	+	0.6680	66.80%
Glucocorticoid receptor binding	+	0.7535	75.35%
Aromatase binding	+	0.5987	59.87%
PPAR gamma	+	0.8163	81.63%
Honey bee toxicity	-	0.6765	67.65%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9758	97.58%

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	99.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.27%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.90%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.50%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.05%	95.64%
CHEMBL242	Q92731	Estrogen receptor beta	91.63%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.56%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.01%	96.00%
CHEMBL3194	P02766	Transthyretin	89.80%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.02%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.22%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.24%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.84%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.81%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.11%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.74%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.40%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.75%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.66%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.49%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.03%	94.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.00%	80.78%

Plants that contains it

• Planchonia grandis

Cross-Links

• PubChem: 163192095
• LOTUS: LTS0159416
• wikiData: Q105011476