[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID: 162997516
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C25H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUODJPLWAKMWLL-VWUIQGKGSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.21 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.94 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.432995810526318 |
| Inchi | InChI=1S/C25H32O13/c1-30-14-7-12(8-15(31-2)22(14)34-5)24(29)36-11-18-19(26)20(27)21(28)25(38-18)37-13-9-16(32-3)23(35-6)17(10-13)33-4/h7-10,18-21,25-28H,11H2,1-6H3/t18-,19-,20+,21-,25-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspidosperma Olivaceum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helichrysum Cymosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Litsea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mentha Gattefossei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Meryta Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients