Tuberostemonone
PubChem CID: 6426912
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tuberostemonone, 4H-7,12-Methanofuro[3,2-e]azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (3S,3aS,6S,7R,12S,13R,13aS)-, (1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-4-oxa-11-azatricyclo(9.4.1.03,7)hexadecane-5,8,16-trione, (1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione, 4H-7,12-Methanofuro(3,2-e)azacyclododecine-2,4,14(3H)-trione, 13-ethyldecahydro-3-methyl-6-((2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl)-, (3S,3aS,6S,7R,12S,13R,13aS)-, 134822-46-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CC(C)C3CC(C)CC3CC3CCCCC2C3C)C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | CC[C@@H][C@@H]CCCCNC7=O))[C@@H]CC=O)[C@H][C@H]%12OC=O)[C@H]5C))))))))[C@@H]C[C@@H]C=O)O5))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lactams |
| Scaffold Graph Node Level | OC1CC2C(O)CC(C3CCC(O)O3)N3CCCCC(CC2O1)C3O |
| Classyfire Subclass | Caprolactams |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,3S,6S,7R,10S)-2-ethyl-6-methyl-10-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-4-oxa-11-azatricyclo[9.4.1.03,7]hexadecane-5,8,16-trione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H31NO6 |
| Scaffold Graph Node Bond Level | O=C1CC2C(=O)CC(C3CCC(=O)O3)N3CCCCC(CC2O1)C3=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHQGOWAOLJKTQX-NNCXNHCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.935 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.558 |
| Synonyms | tuberostemonone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C(C)=O, COC(C)=O |
| Compound Name | Tuberostemonone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.215 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 405.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.526144200000001 |
| Inchi | InChI=1S/C22H31NO6/c1-4-13-14-7-5-6-8-23(20(14)25)15(17-9-11(2)21(26)28-17)10-16(24)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18-,19-/m0/s1 |
| Smiles | CC[C@@H]1[C@@H]2CCCCN(C2=O)[C@@H](CC(=O)[C@H]3[C@H]1OC(=O)[C@H]3C)[C@@H]4C[C@@H](C(=O)O4)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all