Decentapicrin A
PubChem CID: 157079
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| Compound Synonyms | DECENTAPICRIN A, 77533-68-7, DTXSID30228235, [(2S,3R,4S,5R,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((3-O-(3-hydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-, (4aS,5R,6S)-, (2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-4-yl 3-hydroxybenzoate, ((2S,3R,4S,5R,6R)-2-(((3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano(3,4-c)pyran-3-yl)oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl) 3-hydroxybenzoate, DTXCID50150726 |
|---|---|
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[[(3S,4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHCLMPIGKNWZOZ-WFFJNAPESA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -2.716 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.187 |
| Compound Name | Decentapicrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0797782352941185 |
| Inchi | InChI=1S/C23H26O11/c1-2-13-14-6-7-30-21(29)15(14)10-31-22(13)34-23-18(27)19(17(26)16(9-24)32-23)33-20(28)11-4-3-5-12(25)8-11/h2-5,8,10,13-14,16-19,22-27H,1,6-7,9H2/t13-,14+,16-,17-,18-,19+,22+,23+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C4=CC(=CC=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Consolida Oliveriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drypetes Molunduana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Makinoi (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gentianella Nitida (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lophozia Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Monnina Emarginata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Polygala Fallax (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Wettsteinia Inversa (Plant) Rel Props:Source_db:cmaup_ingredients