4'-Hydroxycelacinnine
PubChem CID: 45270056
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| Compound Synonyms | 4'-hydroxycelacinnine, CHEMBL552004 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C25H31N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNQWNUZPKXBSFN-MGSLXVHVSA-N |
| Fcsp3 | 0.36 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 4'-Hydroxycelacinnine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 421.237 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 421.237 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2400058129032265 |
| Inchi | InChI=1S/C25H31N3O3/c29-22-12-10-21(11-13-22)23-8-4-18-28(19-5-16-27-24(30)15-17-26-23)25(31)14-9-20-6-2-1-3-7-20/h1-3,6-7,9-14,23,26,29H,4-5,8,15-19H2,(H,27,30)/b14-9-/t23-/m1/s1 |
| Smiles | C1C[C@@H](NCCC(=O)NCCCN(C1)C(=O)/C=C\C2=CC=CC=C2)C3=CC=C(C=C3)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients