(1R,2R,8S,15S)-15-hydroxy-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-one
PubChem CID: 57380108
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC2(C1)C1CCCCC31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CC=C[C@]O5)C[C@@H][C@H]C6)N[C@@H]6CCCC6)))))))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CC2CC3CCC2(O1)C1CCCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,8S,15S)-15-hydroxy-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3CCC2(O1)C1CCCCN31 |
| Inchi Key | SVHWKXNNRMAUAN-MEWQQHAOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | virosine |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC1, CN(C)C, CO |
| Compound Name | (1R,2R,8S,15S)-15-hydroxy-13-oxa-7-azatetracyclo[6.5.2.01,10.02,7]pentadec-10-en-12-one |
| Exact Mass | 235.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 235.28 |
| 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/C13H17NO3/c15-10-7-13-8(6-12(16)17-13)5-9(10)14-4-2-1-3-11(13)14/h6,9-11,15H,1-5,7H2/t9-,10-,11+,13+/m0/s1 |
| Smiles | C1CCN2[C@H](C1)[C@@]34C[C@@H]([C@@H]2CC3=CC(=O)O4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Reference:ISBN:9788185042053