Evonimine
PubChem CID: 9548845
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| Compound Synonyms | CHEBI:35947, ((1R,3R,15R,18S,19R,20S,21R,22R,24S,25R,26R)-19,20,22,25-Tetrakis(acetyloxy)-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo(16.7.1.0,.0,.0,)hexacosa-7(12),8,10-trien-21-yl)methyl acetic acid, [(1R,3R,15R,18S,19R,20S,21R,22R,24S,25R,26R)-19,20,22,25-Tetrakis(acetyloxy)-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-21-yl]methyl acetic acid, Q27116648, [(1S,3R,15S,18S,19R,20R,21S,22S,24S,25R,26S)-19,20,22,25-Tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate, 41758-54-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@@H]C=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CC[C@@H]C=O)O%19))C))))))))))))))))C)O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,15S,18S,19R,20R,21S,22S,24S,25R,26S)-19,20,22,25-tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H43NO17 |
| Scaffold Graph Node Bond Level | O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1 |
| Inchi Key | QFMYKKJPSVFBKJ-BGOPWFHYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | evonimine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC, cnc |
| Compound Name | Evonimine |
| Exact Mass | 761.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 761.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 761.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]3([C@@H]4[C@H]([C@]5(O3)[C@@]([C@H]([C@@H]([C@@H]([C@]5([C@@H](C4=O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC1=O)(C)O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Hamiltonianus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729