17-Methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1,3,8,10,14,16,18,20-octaen-16-ol
PubChem CID: 102387713
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccc=CC=cccOCOc5cc9=CC[N+]%13C=c%17c%21O))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Dihydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1,3,8,10,14,16,18,20-octaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18NO4+ |
| Scaffold Graph Node Bond Level | C1=c2ccccc2=C[NH+]2CC=c3cc4c(cc3=C12)OCO4 |
| Inchi Key | ZVQVISCCLGOWHH-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | escholidine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, c1cOCO1, cO, cOC |
| Compound Name | 17-Methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1,3,8,10,14,16,18,20-octaen-16-ol |
| Exact Mass | 336.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 336.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| 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/C20H17NO4/c1-21-6-5-13-8-18-19(25-11-24-18)9-14(13)16(21)7-12-3-4-17(23-2)20(22)15(12)10-21/h3-5,7-10H,6,11H2,1-2H3/p+1 |
| Smiles | C[N+]12CC=C3C=C4C(=CC3=C1C=C5C=CC(=C(C5=C2)O)OC)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 Eschscholzia Californica (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Hunnemannia Fumariifolia (Plant) Rel Props:Reference:ISBN:9788172360481