Zizyphine F
PubChem CID: 11953941
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| Compound Synonyms | Zizyphine F, 55839-64-0, DTXSID40474625, (2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide, C10016, (2S,3S)-2-(dimethylamino)-N-((2S,3S)-1-((3S,7S,13S,16Z)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.03,7.09,13)docosa-1(20),16,18,21-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanamide, CHEBI:10122, DTXCID80425439, Q27108593 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCC(CC2)CC2CCCC2C(C)C2CCCC12 |
| Np Classifier Class | Ansa peptide alkaloids |
| Deep Smiles | CC[C@@H][C@@H]C=O)NCC[C@H][C@H]5C=O)NCCC[C@H]5C=O)N/C=CccccO%17)cc6O)))))))))))))))))))))))NC=O)[C@H][C@H]CC))C))NC)C))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1NCCC2CCC(CC2)OC2CCNC2C(O)N2CCCC12 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-hydroxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H47N5O6 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)N2CCCC12 |
| Inchi Key | BRUITOXHBSVJME-IIMYRAIISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | zizyphine f |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cO, cOC |
| Compound Name | Zizyphine F |
| Exact Mass | 597.353 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.353 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 597.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Oenopolia (Plant) Rel Props:Reference:ISBN:9780387706375