Aegelinoside A
PubChem CID: 44579743
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| Compound Synonyms | aegelinoside A, (E)-N-((2S)-2-(4-methoxyphenyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-3-phenylprop-2-enamide, (E)-N-[(2S)-2-(4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-phenylprop-2-enamide, CHEMBL491204 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E)-N-[(2S)-2-(4-methoxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-phenylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H29NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWNXGPYGBYQKIY-ODZYCVCSSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.721 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.784 |
| Compound Name | Aegelinoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 459.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 459.189 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 459.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.126259909090909 |
| Inchi | InChI=1S/C24H29NO8/c1-31-17-10-8-16(9-11-17)18(13-25-20(27)12-7-15-5-3-2-4-6-15)32-24-23(30)22(29)21(28)19(14-26)33-24/h2-12,18-19,21-24,26,28-30H,13-14H2,1H3,(H,25,27)/b12-7+/t18-,19-,21-,22+,23-,24-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Folia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Crataeva Marmelos (Plant) Rel Props:Reference: