Aristomanoside
PubChem CID: 11028762
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| Compound Synonyms | aristomanoside, (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]prop-2-enamide, (E)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-N-(2-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethyl)prop-2-enamide, CHEMBL502608, 4,4'-diglucopyranoside N-feruloyl-3-methoxytyramine, 578715-13-6 |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 991.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]prop-2-enamide |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C31H41NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLETUPJEQJHKIN-XYMOGAPJSA-N |
| Fcsp3 | 0.5161290322580645 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Aristomanoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 667.248 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 667.248 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 667.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.03953437021277 |
| Inchi | InChI=1S/C31H41NO15/c1-42-19-11-15(3-6-17(19)44-30-28(40)26(38)24(36)21(13-33)46-30)5-8-23(35)32-10-9-16-4-7-18(20(12-16)43-2)45-31-29(41)27(39)25(37)22(14-34)47-31/h3-8,11-12,21-22,24-31,33-34,36-41H,9-10,13-14H2,1-2H3,(H,32,35)/b8-5+/t21-,22-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients