1,12-Epoxy-9H-indolo(3,2,1-de)phenanthridine, 9a,10,11,12,13,13a-hexahydro-5,9,9,12-tetramethyl-, (9aR,12S,13aS)-rel-(-)-
PubChem CID: 131750989
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| Compound Synonyms | Isomurrayazoline, 1,12-Epoxy-9H-indolo[3,2,1-de]phenanthridine, 9a,10,11,12,13,13a-hexahydro-5,9,9,12-tetramethyl-, (9aR,12S,13aS)-rel-(-)-, 85547-20-2, 1,12-Epoxy-9H-indolo(3,2,1-de)phenanthridine, 9a,10,11,12,13,13a-hexahydro-5,9,9,12-tetramethyl-, (9aR,12S,13aS)-rel-(-)-, CHEBI:179457, DTXSID101104713, 8,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 14.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCC3CC4CCC5CC2C1C3C5C4 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | Ccccccc6)cccccc6n9CC)C)CC6CCO%10)CC6))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCC3OC4CCC5CN2C1C3C5C4 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.12,17.05,20.06,11.014,19]henicosa-1,3,5(20),6(11),7,9-hexaene |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H25NO |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1ccc3c4c1n2CC1CCC(CC41)O3 |
| Inchi Key | SCQKOFCBSCEEQG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | isomurrayazoline |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, cn(c)C |
| Compound Name | 1,12-Epoxy-9H-indolo(3,2,1-de)phenanthridine, 9a,10,11,12,13,13a-hexahydro-5,9,9,12-tetramethyl-, (9aR,12S,13aS)-rel-(-)- |
| Kingdom | Organic compounds |
| Exact Mass | 331.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 331.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H25NO/c1-13-5-7-18-15(11-13)14-6-8-19-20-16-12-23(4,25-19)10-9-17(16)22(2,3)24(18)21(14)20/h5-8,11,16-17H,9-10,12H2,1-4H3 |
| Smiles | CC1=CC2=C(C=C1)N3C4=C2C=CC5=C4C6CC(O5)(CCC6C3(C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenanthridines and derivatives |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172360818