(12S)-19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
PubChem CID: 101426479
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccccc6-cccOCOc5cc9C[C@@H]%13NCC%17 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO3 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4 |
| Inchi Key | NFWDLTXFQMWIDQ-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-nornantenine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cOC |
| Compound Name | (12S)-19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene |
| Exact Mass | 295.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H17NO3/c1-20-14-3-2-10-4-5-19-13-6-11-7-15-16(22-9-21-15)8-12(11)18(14)17(10)13/h2-3,7-8,13,19H,4-6,9H2,1H3/t13-/m0/s1 |
| Smiles | COC1=C2C3=CC4=C(C=C3C[C@H]5C2=C(CCN5)C=C1)OCO4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279