Capilliposide I

Details

• Internal ID: 38c81df4-2ff3-4bf9-9278-7c7ea932a1d5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(3S,5S,6R)-6-[[(3R,4S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• 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)COC6C(C(C(C(O6)C)OC(=O)C=CC7=CC=C(C=C7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1[C@@H](C([C@@H]([C@@H](O1)OC2[C@H]([C@H](C(O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO[C@H]6[C@H](C([C@H](C(O6)C)OC(=O)/C=C/C7=CC=C(C=C7)O)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H56O27/c1-16-30(56)34(60)37(63)46(67-16)75-44-36(62)32(58)27(71-48(44)74-42-33(59)29-24(54)12-21(51)13-25(29)69-41(42)19-6-9-22(52)23(53)11-19)15-66-45-39(65)43(73-47-38(64)35(61)31(57)26(14-49)70-47)40(17(2)68-45)72-28(55)10-5-18-3-7-20(50)8-4-18/h3-13,16-17,26-27,30-32,34-40,43-54,56-58,60-65H,14-15H2,1-2H3/b10-5+/t16?,17?,26?,27?,30-,31+,32-,34?,35-,36-,37-,38?,39-,40-,43?,44?,45+,46-,47-,48-/m0/s1
• InChI Key: ZQUFMHSKBPNSKQ-LHMVUXISSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₆O₂₇
• Molecular Weight: 1064.90 g/mol
• Exact Mass: 1064.30089651 g/mol
• Topological Polar Surface Area (TPSA): 430.00 Ų
• XlogP: -1.70

Synonyms

• Quercetin 3-rhamnosyl-(1->2)-[glucosyl-(1->3)-(4'''-p-coumaroylrhamnosyl)-(1->6)-galactoside]
• LMPK12112275

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	99.86%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.16%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	99.01%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.39%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL3194	P02766	Transthyretin	94.57%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.68%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.48%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.34%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.67%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	88.23%	98.35%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.51%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.38%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.36%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.13%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.74%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.77%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.41%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.37%	91.71%

Plants that contains it

• Lysimachia capillipes

Cross-Links

• PubChem: 44259319
• LOTUS: LTS0221182
• wikiData: Q105381750