Tenuifoliside B
PubChem CID: 10055215
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| Compound Synonyms | Tenuifoliside B, 139726-36-6, (-)-Tenuifoliside B, UNII-F38VD25Q1W, F38VD25Q1W, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate, alpha-D-Glucopyranoside, 3-O-((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate), alpha-D-Glucopyranoside, 3-O-((2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate), alpha-D-Glucopyranoside, 3-O-(3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)-beta-D-fructofuranosyl, 6-(4-hydroxybenzoate), (E)-, .ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE), .ALPHA.-D-GLUCOPYRANOSIDE, 3-O-((2E)-3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE), .ALPHA.-D-GLUCOPYRANOSIDE, 3-O-(3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-1-OXO-2-PROPENYL)-.BETA.-D-FRUCTOFURANOSYL, 6-(4-HYDROXYBENZOATE), (E)-, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((2S,3S,4R,5R)-4-hydroxy-3-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy-2,5-bis(hydroxymethyl)oxolan-2-yl)oxyoxan-2-yl)methyl 4-hydroxybenzoate, HY-N4268, AKOS037515198, DA-78319, MS-31045, CS-0032592, D84995, Q27277574, ((2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-(((2S,3S,4R,5R)-4-hydroxy-3-(((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyl)oxy)-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl 4-hydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C30H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBYKIOIUVMDUIK-GUJRDUPISA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.412 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.103 |
| Compound Name | Tenuifoliside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7084623702127693 |
| Inchi | InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)35)3-8-21(34)45-27-24(37)19(11-31)46-30(27,13-32)47-29-26(39)25(38)23(36)20(44-29)12-43-28(40)15-4-6-16(33)7-5-15/h3-10,19-20,23-27,29,31-33,35-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25+,26-,27+,29-,30+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients