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Tiliroside
CAS: 20316-62-5 | C30H26O13
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
20316-62-5
Molecular Formula:
C30H26O13
Molecular Mass:
594.53 g/mol
Names and Synonyms:
Tiliroside
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]-
Tiliroside
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
Identifiers:
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
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
Key Properties
Melting Point
247-256 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 594.53 g/mol | CAS Common Chemistry |
| 594.5250000000004 g/mol | RDKit | |
| 594.137340892 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=DVGGLGXQSFURLP-VWMSDXGPSA-N | CAS Common Chemistry |
| Melting Point | 247-256 °C | CAS Common Chemistry |
| Name | Tiliroside | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 216.57999999999998 Ų | RDKit |
| LogP | 1.7253999999999994 | RDKit |
| Molar Refractivity | 148.32359999999994 | RDKit |
