Zizyphine A
PubChem CID: 6324833
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Zizyphine A, 51059-42-8, DTXSID60422522, (2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-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, zizyphine-A, (2S,3S)-2-(Dimethylamino)-N-((2S,3S)-1-((3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.0,.0,)docosa-1(20),14,16,18,21-pentaen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanimidate, (2S,3S)-2-(dimethylamino)-N-((2S,3S)-1-((3S,7S,13S,16Z)-19-methoxy-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, (2S,3S)-2-(Dimethylamino)-N-[(2S,3S)-1-[(3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0,.0,]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidate, CHEBI:10121, DTXCID80373365, Q27108592 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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)cc6OC))))))))))))))))))))))))NC=O)[C@H][C@H]CC))C))NC)C))))))C |
| Heavy Atom Count | 44.0 |
| 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 | 1070.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H49N5O6 |
| Scaffold Graph Node Bond Level | O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)N2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXCUAFMNFVTKHA-YEEQOOFQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.087 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.059 |
| Synonyms | zizyphine a |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, CNC(C)=O, c/C=CNC(C)=O, cOC |
| Compound Name | Zizyphine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 611.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 611.368 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 611.8 |
| 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 |
| Esol | -6.12316989090909 |
| Inchi | InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/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)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C |
| Nring | 5.0 |
| 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 Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Oenopolia (Plant) Rel Props:Reference:ISBN:9788185042114