Grandiamide D
PubChem CID: 23655943
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| Compound Synonyms | grandiamide D, (3R)-3,4-dihydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide, (3R)-3,4-dihydroxy-2-methylidene-N-(4-(((E)-3-phenylprop-2-enoyl)amino)butyl)butanamide, CHEMBL251414 |
|---|---|
| Topological Polar Surface Area | 98.7 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,4-dihydroxy-2-methylidene-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]butanamide |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C18H24N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOTLWTYQIXFLFZ-SCOAYWHSSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Grandiamide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 332.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3330799999999994 |
| Inchi | InChI=1S/C18H24N2O4/c1-14(16(22)13-21)18(24)20-12-6-5-11-19-17(23)10-9-15-7-3-2-4-8-15/h2-4,7-10,16,21-22H,1,5-6,11-13H2,(H,19,23)(H,20,24)/b10-9+/t16-/m0/s1 |
| Smiles | C=C([C@H](CO)O)C(=O)NCCCCNC(=O)/C=C/C1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aglaia Grandis (Plant) Rel Props:Source_db:cmaup_ingredients