Gelsedine
PubChem CID: 251002
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| Compound Synonyms | GELSEDINE, 7096-96-0, NSC71050, NSC 71050, 6-Ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one, (Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one,) 2'-ethyl-2',3',3'a, 4',8',8'a-hexahydro-1-methoxy-, Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-, Spiro[3H-indole-3,7'(6'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-, [2'R-(2'.alpha.,3'.alpha.,3'a.beta.,6'.alpha.,7'.alpha.,8'a.beta.)]-, Dihydrohumantenmine, DTXSID70991259, LDBVYQSHIPCQPT-UHFFFAOYSA-N, NSC-71050, ethyl-1'-methoxy-spiro[[?]-[?],3'-indoline]-2'-one, [2'R-(2'.alpha.,3'.alpha.,3'a.beta.,6'.alpha.,7'.alpha.,8'a.beta.)]-2 '-Ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxyspiro[3H-indole-3,7'(6 'H)-[3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-Ethyl-1-methoxy-2',3',3'a,4',8',8'a-hexahydro-1'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one, Spiro[3H-indole-3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-, Spiro[3H-indole-3,6]methano[1H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-1-methoxy-, [2'R-(2'.alpha.,3'.alpha.,3'a.beta.,6'.alpha.,7'.alpha.,8'a.beta.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CCCNCCC5CCCC7)cccccc6NC9=O))OC))))))))))OC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 |
| Inchi Key | LDBVYQSHIPCQPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | gelsedine |
| Esol Class | Soluble |
| Functional Groups | CNC, COC, cN(OC)C(C)=O |
| Compound Name | Gelsedine |
| Exact Mass | 328.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3 |
| Smiles | CCC1C2CC3C4(CC(C2CO3)N1)C5=CC=CC=C5N(C4=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 Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788185042114