Eseramine
PubChem CID: 442077
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| Compound Synonyms | Eseramine, 6091-57-2, PE4VD738WT, UNII-PE4VD738WT, [(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate, ESERAMINE, (-)-, Pyrrolo(2,3-b)indole-1(2H)-carboxamide, 3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-, (3aS-cis)-, C09170, (3AS,8AS)-3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE, (3aS-cis)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]-pyrrolo[2,3-b]indole-1(2H)-carboxamide, PYRROLO(2,3-B)INDOLE-1(2H)-CARBOXAMIDE, 3,3A,8,8A-TETRAHYDRO-N,3A,8-TRIMETHYL-5-(((METHYLAMINO)CARBONYL)OXY)-, (3AS,8AS)-, AC1L9C7N, ((3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo(2,3-b)indol-7-yl) N-methylcarbamate, (3aS,8aS)-3,3a,8,8a-Tetrahydro-N,3a,8-trimethyl-5-[[(methylamino)carbonyl]oxy]pyrrolo[2,3-b]indole-1(2H)-carboxamide, (3AS-cis)-3,3a,8,8a-tetrahydro-N,3a,8-trimethyl-5-(((methylamino)carbonyl)oxy)-pyrrolo(2,3-b)indole-1(2H)-carboxamide, SureCN2685980, CHEBI:4854, SCHEMBL2685980, DTXSID10976383, Q27106508, 5-[Hydroxy(methylimino)methoxy]-N,3a,8-trimethyl-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indole-1(2H)-carboximidic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC12 |
| Np Classifier Class | Pyrroloindole alkaloids |
| Deep Smiles | CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C=O)NC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1NCCC12 |
| Classyfire Subclass | Pyrroloindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3aS,8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H22N4O3 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1NCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYEMNABYODPRPP-BBRMVZONSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -3.501 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.391 |
| Synonyms | eseramine, eseranine |
| Esol Class | Soluble |
| Functional Groups | cN(C)[C@H](C)N(C)C(=O)NC, cOC(=O)NC |
| Compound Name | Eseramine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.169 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.37 |
| 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 |
| Esol | -3.3650808782608697 |
| Inchi | InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1 |
| Smiles | C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C(=O)NC |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all