Saccharumoside A
PubChem CID: 56834589
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| Compound Synonyms | Saccharumoside A, CHEBI:68959, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-((2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2-methoxyphenoxy)oxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate, CHEMBL1923078, Q27137310 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C34H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGTBWTHKJXOATF-DIGBNQJTSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -4.123 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.173 |
| Compound Name | Saccharumoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.359516000000003 |
| Inchi | InChI=1S/C34H40O14/c1-42-24-14-19(6-8-22(24)37)33(41)45-16-27-28(38)29(39)30(40)34(47-27)46-23-9-7-18(13-25(23)43-2)31-21(15-36)20-11-17(5-4-10-35)12-26(44-3)32(20)48-31/h6-9,11-14,21,27-31,34-40H,4-5,10,15-16H2,1-3H3/t21-,27-,28-,29+,30-,31+,34-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O)OC)CCCO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Saccharum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all