Coronaridine,19-oxo-
PubChem CID: 324203
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC288654, 39967-46-9, CORONARIDINE,19-OXO-, DTXSID40314799, NSC-288654 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3C1CCC1C4CCCCC4CC1C3C2 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CC[C@@H]C[C@H]CCC6NC6=O))CCcc7[nH]cc5cccc6)))))))))))))C=O)OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | OC1C2CCC3C(C2)C2NC4CCCCC4C2CCN13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (15S,17R)-17-ethyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | O=C1C2CCC3C(C2)c2[nH]c4ccccc4c2CCN13 |
| Inchi Key | MMMDVGMDEBDBOH-KOMNKKMMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 19-oxo-coronaridine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C(C)=O, COC(C)=O, c[nH]c |
| Compound Name | Coronaridine,19-oxo- |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/c1-3-12-10-13-11-21(20(25)26-2)17-15(8-9-23(18(12)21)19(13)24)14-6-4-5-7-16(14)22-17/h4-7,12-13,18,22H,3,8-11H2,1-2H3/t12-,13+,18?,21?/m1/s1 |
| Smiles | CC[C@@H]1C[C@H]2CC3(C1N(C2=O)CCC4=C3NC5=CC=CC=C45)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150