N,N'-diferuloylspermidine
PubChem CID: 71583783
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N,N'-diferuloylspermidine, SCHEMBL26486045 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[4-[3-aminopropyl-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H35N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVWGMVKLGMSMQY-QHKWOANTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.881 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.336 |
| Compound Name | N,N'-diferuloylspermidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 497.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 497.253 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 497.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.027637066666668 |
| Inchi | InChI=1S/C27H35N3O6/c1-35-24-18-20(6-10-22(24)31)8-12-26(33)29-15-3-4-16-30(17-5-14-28)27(34)13-9-21-7-11-23(32)25(19-21)36-2/h6-13,18-19,31-32H,3-5,14-17,28H2,1-2H3,(H,29,33)/b12-8+,13-9+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCN(CCCN)C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Latazi (Plant) Rel Props:Source_db:cmaup_ingredients