[6-[7-[4-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: a9edd56e-489e-4074-9d46-51447004d073
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: [6-[7-[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)O)CO)O)OC9C(C(C(C(O9)COC(=O)C)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O)O)CO)O)OC9C(C(C(C(O9)COC(=O)C)O)O)O)O)O)O
• InChI: InChI=1S/C56H68O34/c1-18-34(65)40(71)44(75)52(80-18)90-51-48(87-54-46(77)42(73)36(67)30(85-54)16-78-19(2)59)38(69)29(15-58)84-56(51)81-23-12-26(63)33-27(13-23)82-47(21-5-7-22(60)8-6-21)49(39(33)70)88-55-50(89-53-45(76)41(72)35(66)28(14-57)83-53)43(74)37(68)31(86-55)17-79-32(64)10-4-20-3-9-24(61)25(62)11-20/h3-13,18,28-31,34-38,40-46,48,50-58,60-63,65-69,71-77H,14-17H2,1-2H3
• InChI Key: HTVWZHKNEHKTEG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₆₈O₃₄
• Molecular Weight: 1285.10 g/mol
• Exact Mass: 1284.3591992 g/mol
• Topological Polar Surface Area (TPSA): 535.00 Ų
• XlogP: -4.00

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.97%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.17%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.62%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.28%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.95%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.77%	94.73%
CHEMBL3194	P02766	Transthyretin	91.55%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.83%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.36%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.01%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.41%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.90%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.49%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.91%	93.10%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.12%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.76%	86.92%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.50%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.68%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.40%	95.89%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 162872430
• LOTUS: LTS0147418
• wikiData: Q105033644