Dehydrogaertneroside
PubChem CID: 44559438
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| Compound Synonyms | Dehydrogaertneroside, methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate, methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, CHEMBL477146, 497178-38-8 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C26H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POWUQYYCVSQIAC-CMLHHFLRSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -2.511 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.035 |
| Compound Name | Dehydrogaertneroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 546.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8296283538461564 |
| Inchi | InChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3/t13-,16-,17-,19-,20+,21-,24-,25+,26-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)C(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gaertnera Morindoides (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Morinda Angustifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Morinda Pubescens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Morinda Reticulata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Morinda Tomentosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Reference: