(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one
PubChem CID: 6482076
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one, 2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(.beta.-D-glucopyranosyloxy)-3-hydroxyphenyl]methyl]dihydro-3-hydroxy-, (3S,4S)- |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCNGPRUKMVNWJN-PTHUBMCESA-N |
| Fcsp3 | 0.5 |
| Logs | -2.871 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.467 |
| Compound Name | (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2408702105263156 |
| Inchi | InChI=1S/C26H32O12/c1-34-18-6-3-13(9-19(18)35-2)7-15-12-36-25(32)26(15,33)10-14-4-5-17(16(28)8-14)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Megathyrsus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:cmaup_ingredients