N-[4-(Diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID: 131751023
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| Compound Synonyms | CHEBI:183107, N-[4-(Diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide, N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-3-carboxamide |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Description | Alkaloid from barley (Hordeum vulgare). Hordatine A is found in barley and cereals and cereal products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[4-(diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| Nih Violation | False |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | -0.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | False |
| Molecular Formula | C28H38N8O5 |
| Inchi Key | FCINNGNGQHGDFW-YHYXMXQVSA-N |
| Rotatable Bond Count | 14.0 |
| State | Solid |
| Synonyms | Hordatine A, N-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboximidate |
| Compound Name | N-[4-(Diaminomethylideneamino)butyl]-5-[(Z)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| Kingdom | Organic compounds |
| Exact Mass | 566.297 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 566.297 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 566.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/b10-5- |
| Smiles | C1=CC(=CC=C1C2C(C3=C(O2)C(=CC(=C3)/C=C\C(=O)NCCCCN=C(N)N)O)C(=O)NCCCCN=C(N)N)O |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all