3-[(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2-hydroxy-3-phenylprop-2-enoic acid
PubChem CID: 162939091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2-hydroxy-3-phenylprop-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C25H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JANONPLUBJJWRY-QYVUEXTBSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.02 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.17 |
| Compound Name | 3-[(3S,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]-2-hydroxy-3-phenylprop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1471194000000016 |
| Inchi | InChI=1S/C25H28O12/c1-2-12-13-8-15(17(19(28)22(31)32)11-6-4-3-5-7-11)35-23(33)14(13)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/t12-,13+,15+,16-,18-,20+,21-,24+,25+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2C[C@H](OC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C(C(=O)O)O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients