Hordatine A
PubChem CID: 45485025
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Hordatine A, 7073-64-5, CHEBI:5762, CHEMBL567589, (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide, SY4PNW8T8B, BDBM50302533, C08307, Q27106881, (2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide, (2S,3S)-N-(4-guanidinobutyl)-5-(3-(4-guanidinobutylamino)-3-oxoprop-1-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide, (2S,3S)-N-[4-[(Aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propen-1-yl]-2,3-dihydro-2-(4-hydroxyphenyl)-3-benzofurancarboxamide, 3-Benzofurancarboxamide, N-[4-[(aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propen-1-yl]-2,3-dihydro-2-(4-hydroxyphenyl)-, (2S,3S)-, 3-Benzofurancarboxamide, N-[4-[(aminoiminomethyl)amino]butyl]-5-[(1E)-3-[[4-[(aminoiminomethyl)amino]butyl]amino]-3-oxo-1-propenyl]-2,3-dihydro-2-(4-hydroxyphenyl)-, (2S,3S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans, Polyamines |
| Deep Smiles | O=C/C=C/cccccc6)[C@H]C=O)NCCCCN=CN)N)))))))))[C@H]O5)cccccc6))O))))))))))))))NCCCCN=CN)N |
| Heavy Atom Count | 40.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38N8O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Inchi Key | KVYNYRIOAYQBFK-AIIPJEMGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | hordatine a |
| Esol Class | Soluble |
| Functional Groups | CN=C(N)N, CNC(C)=O, c/C=C/C(=O)NC, cO, cOC |
| Compound Name | Hordatine A |
| Exact Mass | 550.302 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.302 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C(=O)NCCCCN=C(N)N)C(=O)NCCCCN=C(N)N)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids, Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729