3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	486b2789-caad-41a3-bdb4-b11874a62d6f
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
SMILES (Isomeric)	CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)O
InChI	InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25?,26?,27?,28-,31?,32+,33-,34-/m0/s1
InChI Key	POMAQDQEVHXLGT-CBEPAHTESA-N
Popularity	18 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₂O₂₀
Molecular Weight	770.70 g/mol
Exact Mass	770.22694372 g/mol
Topological Polar Surface Area (TPSA)	313.00 Å²
XlogP	-2.10

Synonyms

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104472-68-6

LMPK12112350

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.40%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.67%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.94%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.39%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.24%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.53%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.36%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.10%	99.15%
CHEMBL3194	P02766	Transthyretin	87.26%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.04%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.51%	95.64%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.79%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.41%	95.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Calendula officinalis

Vincetoxicum hirsutum

Vincetoxicum indicum var. indicum