Izmirine
PubChem CID: 6442966
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| Compound Synonyms | Izmirine, 89117-94-2, Benzo(e)-1,3-dioxolo(4,5-l)(2)benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9-hydroxy-10-methoxy-5-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC3C(CCC2C1)CCC1CCCC13 |
| Deep Smiles | COC=CC=O)CCC6/C=CNCcc/C=C%10))cccc6OCO5)C))))))))))))/O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzodioxoles |
| Scaffold Graph Node Level | OC1CCC2CCNCC3C(CCC2C1)CCC1OCOC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2Z,10E)-10-hydroxy-8-methoxy-17-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),2,7,10,15(19),20-hexaen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C=CNCc3c(ccc4c3OCO4)C=CC2C1 |
| Inchi Key | SPOGIZLQHQHSKI-IEZDCIAISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | izmirine |
| Esol Class | Soluble |
| Functional Groups | CC1OccO1, CN/C=C(C)O, COC(C)=CC(C)=O, c/C=CC |
| Compound Name | Izmirine |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO5/c1-11-25-17-6-5-12-3-4-13-7-14(22)8-18(24-2)19(13)16(23)10-21-9-15(12)20(17)26-11/h3-6,8,10-11,13,19,21,23H,7,9H2,1-2H3/b4-3-,16-10+ |
| Smiles | CC1OC2=C(O1)C3=C(/C=C\C4CC(=O)C=C(C4/C(=C\NC3)/O)OC)C=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130