Calendoflavobioside

Details

• Internal ID: 1c2f9f34-cd8b-44dd-85c0-203af4a6d8e9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3
• InChI Key: FYBMGZSDYDNBFX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.15338487 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -0.70

Synonyms

• Quercetin 3-neohesperidoside
• 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SCHEMBL20801984
• CHEBI:191425
• FT-0775604

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	99.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.20%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.91%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.32%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.01%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	92.99%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.88%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.53%	97.36%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.21%	95.64%
CHEMBL3194	P02766	Transthyretin	84.38%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.92%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.18%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.90%	95.78%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.77%	80.78%

Plants that contains it

• Acer mandshuricum
• Asclepias curassavica
• Calendula officinalis
• Cistus ladanifer
• Clitoria ternatea
• Diospyros cathayensis
• Lysimachia vulgaris
• Mallotus macrostachyus
• Mallotus metcalfianus
• Primula daonensis
• Solanum nigrum
• Styphnolobium japonicum
• Zea mays

Cross-Links

• PubChem: 14034827
• LOTUS: LTS0139403
• wikiData: Q105004402