Swertisin 2''-O-arabinoside

Details

• Internal ID: 08319248-4971-40d9-801c-2401d6b2bbc2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 6-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@H](CO5)O)O)O
• InChI: InChI=1S/C27H30O14/c1-37-15-7-16-18(12(30)6-14(39-16)10-2-4-11(29)5-3-10)22(34)19(15)25-26(23(35)21(33)17(8-28)40-25)41-27-24(36)20(32)13(31)9-38-27/h2-7,13,17,20-21,23-29,31-36H,8-9H2,1H3/t13-,17?,20-,21+,23-,24?,25-,26?,27-/m0/s1
• InChI Key: ITURUJYQEZMYRK-QBFOQREWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.00

Synonyms

• LMPK12110978

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	99.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.69%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.92%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.07%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.52%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.51%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.86%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.36%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.35%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.57%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.21%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.13%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.07%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.04%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.02%	94.73%

Plants that contains it

• Achillea fragrantissima
• Capsicum annuum

Cross-Links

• PubChem: 44258322
• LOTUS: LTS0132430
• wikiData: Q105217427