chempirical

Tiliroside

C30H26O13CAS 20316-62-5594.53 g/mol

Open in Covalent MOL file
OOHOOOHOOOHOHOHOOHOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C30H26O13
Molar mass
594.53 g/mol
Exact mass
594.1373 Da
Melting point
247–256 °C
logP
1.73Crippen estimate
Polar surface area
216.6 Ų
H-bond donors / acceptors
7 / 13
Rotatable bonds
7
Stereocentres
R, S, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
20316-62-5
SMILES
O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
DVGGLGXQSFURLP-VWMSDXGPSA-N
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

22 names · show all
  • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-
  • 2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6′-ester with 3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, (E)-
  • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-
  • 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-β-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
  • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[6-O-[3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-, (E)-
  • 3-O-Kaempferol 6-O-(trans-p-coumaroyl)-β-D-glucopyranoside
  • Potengriffioside A
  • Kaempferol 3-O-(6′′-trans-p-coumaroyl)-β-D-glucopyranoside
  • Kaempferol-3-O-β-D-(6′′-trans-p-coumaroyl) glucopyranoside
  • Kaempferol-3-O-β-D-(6′′-O-(E)-p-coumaroyl)glucopyranoside
  • Kaempferol 3-O-β-D-(6′′-E-p-coumaroyl)glucopyranoside
  • Kaempferol 3-O-[6′′-O-(trans-p-coumaroyl)]-β-D-glucopyranoside
  • trans-Tiliroside
  • Kaempferol 3-O-(6′′-O-p-coumaroyl)glucoside
  • Astragalin-6"-trans-p-coumarate
  • Kaempferol 3-O-β-D-(6′′-O-p-coumaryl)glycoside
  • Kaempferol 3-O-[6′′-O-(E)-p-coumaroyl]-β-D-glucopyranoside
  • RonaCare Tiliroside
  • Kaempferol 3-β-D-(6-O-trans-p-coumaryl)glucopyranoside
  • Kaempferol 3-O-β-D-(6-O-trans-p-coumaroyl)glucopyranoside
  • Kaempferol 3-O-β-D-6-O-(p-hydroxycinnamoyl)glucopyranoside
  • Kaempferol 3-O-β-D-(6-O-trans-4-hydroxycinnamoyl)glucopyranoside

Work with Tiliroside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Astragalin480-10-469 % similar Kaempferol 3-O-gentiobioside22149-35-568 % similar Juglanin5041-67-868 % similar Kaempferol 3-O-rutinoside17650-84-967 % similar Kaempferol 3-O-glucuronide22688-78-464 % similar Kaempferol 3-O-sophoroside19895-95-563 % similar Afzelin482-39-362 % similar Isoquercetin482-35-961 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(3,4-Dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl]oxy]-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol4852-22-6

Elsewhere

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