Sutherlandin trans-p-coumarate
PubChem CID: 10526195
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| Compound Synonyms | Sutherlandin trans-p-coumarate, 315236-68-1, [(E)-3-cyano-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, AKOS040762384, FS-9746, (E)-3-Cyano-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)allyl (E)-3-(4-hydroxyphenyl)acrylate |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-3-cyano-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C20H23NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDEJUHBDYJVLND-DZXWJMGDSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.358 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.133 |
| Compound Name | Sutherlandin trans-p-coumarate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 421.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.7798924 |
| Inchi | InChI=1S/C20H23NO9/c21-8-7-13(10-28-16(24)6-3-12-1-4-14(23)5-2-12)11-29-20-19(27)18(26)17(25)15(9-22)30-20/h1-7,15,17-20,22-23,25-27H,9-11H2/b6-3+,13-7-/t15-,17-,18+,19-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC/C(=C/C#N)/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Corcubionensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrophthoe Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dorstenia Barteri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Cyanescens (Plant) Rel Props:Source_db:cmaup_ingredients