Isocarlinoside

Details

• Internal ID: 61432a30-ab3e-4549-a206-fe363fa0f407
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
• InChI Key: WYYFCTVKFALPQV-VYUBKLCTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₅
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14282018 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -2.50

Synonyms

• 6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylluteolin
• 83151-90-0
• CHEBI:75566
• DTXSID001317456
• HY-N8803
• AKOS040761874
• luteolin 6-C-arabinoside 8-C-glucoside
• Luteolin-6-C-arabinoside-8-C-glucoside
• CS-0149100
• luteolin 6-C-beta-arabinoside 8-C-beta-glucoside
• Q27145399
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one

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	99.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.29%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.24%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.97%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.99%	94.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	89.75%	89.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.86%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.04%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.27%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.87%	86.92%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.14%	80.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	81.76%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.64%	85.11%

Plants that contains it

• Glycine max
• Lespedeza capitata
• Vitex polygama

Cross-Links

• PubChem: 21576182
• LOTUS: LTS0131146
• wikiData: Q27145399