10-Hydroxy-9-methoxy-4,5-dihydropyrrolo[3,2,1-de]phenanthridin-6-ium-2-olate
PubChem CID: 101630512
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| Compound Synonyms | 10-Hydroxy-9-methoxy-4,5-dihydropyrrolo[3,2,1-de]phenanthridin-6-ium-2-olate, 105708-78-9, CHEMBL4215364 |
|---|---|
| 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 | CC1CCC2CC3CCC4CCCC(C2C1)C43 |
| Deep Smiles | COccc-ccc6=O)))ccnc6)CCc5ccc9)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2CN3CCC4CCCC(C2C1)C43 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7,12(16),13-hexaen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H13NO3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cn3c4c(cccc4c-2c1)CC3 |
| Inchi Key | KAEIXCUGLNXMQA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | zefbetaine |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cn(c)C |
| Compound Name | 10-Hydroxy-9-methoxy-4,5-dihydropyrrolo[3,2,1-de]phenanthridin-6-ium-2-olate |
| Exact Mass | 267.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 267.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 267.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H13NO3/c1-20-15-5-10-8-17-3-2-9-4-11(18)6-13(16(9)17)12(10)7-14(15)19/h4-8,18H,2-3H2,1H3 |
| Smiles | COC1=CC2=CN3CCC4=C3C(=CC(=C4)O)C2=CC1=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138