Safflospermidine B
PubChem CID: 44473298
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| Compound Synonyms | Safflospermidine B |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 926.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxyphenyl)-N-[4-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H37N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFDVWJCSCYDRMZ-NEDGLWFPSA-N |
| Fcsp3 | 0.2058823529411764 |
| Logs | -3.425 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.632 |
| Compound Name | Safflospermidine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 583.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 583.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 583.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.076814441860468 |
| Inchi | InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/b19-10+,20-11-,21-12- |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)NCCCCN(CCCNC(=O)/C=C\C2=CC=C(C=C2)O)C(=O)/C=C\C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients