Saccharumoside C
PubChem CID: 56834591
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| Compound Synonyms | Saccharumoside C, CHEBI:68961, methyl 5-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxybenzoate, methyl 5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoate, CHEMBL1923080, Q27137312 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 5-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C19H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIVUGFISTDXAKA-XLBSEFGXSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.111 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.471 |
| Compound Name | Saccharumoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.082854800000001 |
| Inchi | InChI=1S/C19H26O13/c1-28-16(26)9-4-8(2-3-10(9)21)31-17-14(24)13(23)12(22)11(32-17)5-29-18-15(25)19(27,6-20)7-30-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17-,18-,19-/m1/s1 |
| Smiles | COC(=O)C1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)O |
| Nring | 3.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Banisteriopsis Caapi (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Purpurea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Scopolia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all