Eseridine
PubChem CID: 65719
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| Compound Synonyms | Eseridine, Geneserine, Eserine aminoxide, Eserine oxide, 25573-43-7, Eseridine [INN], Eseridinum [Latin], Eseridina [Spanish], Eseridina, NSC-340071, [(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate, CHEBI:4855, LW9S78L4M8, Eseridine (INN), NSC 340071, Geneserin, (4aS,9aS)-2,3,4,4a,9,9a-Hexahydro-2,4a,9-trimethyl-1,2-oxazino(6,5-b)indol-6-ylmethylcarbamate, Eseridinum, 1,2-Oxazino(6,5-b)indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, methylcarbamate (ester), (4aS-cis)-, EINECS 247-111-2, eseridin, UNII-LW9S78L4M8, geneserine oxazine, GENESERINE [MI], ESERIDINE [WHO-DD], CHEMBL123248, SCHEMBL1649922, BDBM10962, CNBHDDBNEKKMJH-ZFWWWQNUSA-N, Eseridine-N-oxide, Eserine aminoxide, NSC340071, FG61646, [(4As,9as)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl]n-methylcarbamate, C09176, D07914, Q27106509, (4aS,9aS)-2,4a,9-trimethyl-2H,3H,4H,4aH,9H,9aH-indolo[3,2-e][1,2]oxazin-6-yl N-methylcarbamate, 1,5-b]indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-, methylcarbamate (ester), (4aS-cis)-, Pyrrolo[2, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethyl-, methylcarbamate (ester), 1-oxide, (3aS-cis)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Pyrroloindole alkaloids |
| Deep Smiles | CNC=O)Occcccc6)[C@]C)CCNO[C@@H]6N9C))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1ONCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H21N3O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1ONCCC21 |
| Inchi Key | CNBHDDBNEKKMJH-ZFWWWQNUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | eseridine, geneserine |
| Esol Class | Soluble |
| Functional Groups | cN(C)[C@H](C)ON(C)C, cOC(=O)NC |
| Compound Name | Eseridine |
| Exact Mass | 291.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1 |
| Smiles | C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C |
| 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 Physostigma Venenosum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279