3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid

Details

• Internal ID: e71367c6-884f-4d3e-aa74-f2fcbbb4ee34
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid 3-O-p-coumaroyl glycosides
• IUPAC Name: 3-oxo-3-[[3,4,5-trihydroxy-6-[[7-hydroxy-3-[3,4,5-trihydroxy-6-[3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[3-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyloxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-5-yl]oxy]oxan-2-yl]methoxy]propanoic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C=CC(=O)OCC4C(C(C(C(O4)OC5=CC6=C(C=C(C=C6OC7C(C(C(C(O7)COC(=O)CC(=O)O)O)O)O)O)OC5C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C=CC(=O)OCC4C(C(C(C(O4)OC5=CC6=C(C=C(C=C6OC7C(C(C(C(O7)COC(=O)CC(=O)O)O)O)O)O)OC5C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
• InChI: InChI=1S/C60H66O36/c61-17-35-44(73)48(77)52(81)59(93-35)91-33-10-22(1-5-26(33)63)4-8-41(70)86-18-36-45(74)49(78)53(82)57(94-36)89-30-6-2-21(9-27(30)64)3-7-40(69)85-19-37-46(75)51(80)55(84)60(96-37)92-34-15-25-31(88-56(34)23-11-28(65)43(72)29(66)12-23)13-24(62)14-32(25)90-58-54(83)50(79)47(76)38(95-58)20-87-42(71)16-39(67)68/h1-15,35-38,44-66,72-84H,16-20H2,(H,67,68)
• InChI Key: LYILUNJOHHVUOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₆O₃₆
• Molecular Weight: 1363.10 g/mol
• Exact Mass: 1362.3333784 g/mol
• Topological Polar Surface Area (TPSA): 584.00 Ų
• XlogP: -3.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.52%	91.49%
CHEMBL3194	P02766	Transthyretin	97.12%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.10%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.85%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.89%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.21%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.92%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	84.45%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	84.22%	90.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.87%	83.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.52%	85.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.50%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.18%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.34%	95.78%

Plants that contains it

• Evolvulus nuttallianus

Cross-Links

• PubChem: 162933876
• LOTUS: LTS0241579
• wikiData: Q105159346