Hordatine B
PubChem CID: 72193633
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| Compound Synonyms | Hordatine B, CHEBI:5763, 10502-21-3, (2S,3S)-N-(4-carbamimidamidobutyl)-5-{(1E)-3-[(4-carbamimidamidobutyl)amino]-3-oxoprop-1-en-1-yl}-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide, (2S,3S)-N-(4-carbamimidamidobutyl)-5-((1E)-3-((4-carbamimidamidobutyl)amino)-3-oxoprop-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide, N-(4-Carbamimidamidobutyl)-5-((1Z)-2-((4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)eth-1-en-1-yl)-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate, N-(4-Carbamimidamidobutyl)-5-[(1Z)-2-[(4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl]eth-1-en-1-yl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate, C08308, Q27106882 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Neolignans, Polyamines |
| Deep Smiles | COccc/C=C/C=O)NCCCCN=CN)N)))))))))))ccc6O[C@@H][C@H]5C=O)NCCCCN=CN)N))))))))))cccccc6))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| 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)-7-methoxy-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 | C29H40N8O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Inchi Key | LRLXAXGCQUOKIO-LHYVIZPNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | hordatine b |
| Esol Class | Soluble |
| Functional Groups | CN=C(N)N, CNC(C)=O, c/C=C/C(=O)NC, cO, cOC |
| Compound Name | Hordatine B |
| Exact Mass | 580.312 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.312 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 580.7 |
| 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/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCCCN=C(N)N)C3=CC=C(C=C3)O)/C=C/C(=O)NCCCCN=C(N)N |
| 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