(1S,8S,13R)-11-methoxy-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one
PubChem CID: 101091319
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2(C1)C1CCCC31 |
| Deep Smiles | COCCN[C@H]C5)[C@]C[C@H]5C=CC6=CC=O)O9 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | OC1CC2CCC3CC2(O1)C1CCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8S,13R)-11-methoxy-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2(O1)C1CCCN31 |
| Inchi Key | WTUGFBFFNZHNEK-HWCLQQTBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4-methoxy-norsecurinine |
| Esol Class | Very soluble |
| Functional Groups | CC=CC1=CC(=O)OC1, CN(C)C, COC |
| Compound Name | (1S,8S,13R)-11-methoxy-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one |
| Exact Mass | 233.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 233.26 |
| 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/C13H15NO3/c1-16-10-5-11-13-6-9(14(11)7-10)3-2-8(13)4-12(15)17-13/h2-4,9-11H,5-7H2,1H3/t9-,10?,11-,13+/m1/s1 |
| Smiles | COC1C[C@@H]2[C@]34C[C@H](N2C1)C=CC3=CC(=O)O4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536