(2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoic acid
PubChem CID: 162859625
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | KUYOOBCAZIUXQE-UESMOWKJSA-N |
| Fcsp3 | 0.52 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.195 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 505.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoic acid |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.739657333333335 |
| Inchi | InChI=1S/C25H31NO10/c1-2-14-15-8-9-26(17(23(32)33)10-13-6-4-3-5-7-13)22(31)16(15)12-34-24(14)36-25-21(30)20(29)19(28)18(11-27)35-25/h2-7,12,14-15,17-21,24-25,27-30H,1,8-11H2,(H,32,33)/t14-,15+,17+,18-,19-,20+,21-,24+,25-/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H]2CCN(C(=O)C2=CO[C@H]1O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@@H](CC4=CC=CC=C4)C(=O)O |
| Xlogp | 0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H31NO10 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients