1-Hydroxyrutaecarpine
PubChem CID: 10447696
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| Compound Synonyms | 1-Hydroxyrutaecarpine, 53600-24-1, 1-Hydroxyrutecarpine, 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one, 19-hydroxy-3,13,21-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one, CHEMBL5429511, DCA60024, HY-N1631, AKOS032962171, FS-9988, DA-49174, CS-0017292, 1-Hydroxy-8,13-dihydroindolo[2\',3\':3,4]pyrido[2,1-b]quinazolin-5( 7H)-one, 19-HYDROXY-3,13,21-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-1(21),2(10),4,6,8,15,17,19-OCTAEN-14-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Carboline alkaloids, Quinazoline alkaloids |
| Deep Smiles | Occcccc6nc-c[nH]ccc5CCn9c%13=O))))))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 19-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H13N3O2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 |
| Inchi Key | IBBYAIMGJMOBLQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-hydroxyrutaecarpine |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, c[nH]c, cn(c)C, cnc |
| Compound Name | 1-Hydroxyrutaecarpine |
| Exact Mass | 303.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.101 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 303.3 |
| 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/C18H13N3O2/c22-14-7-3-5-12-15(14)20-17-16-11(8-9-21(17)18(12)23)10-4-1-2-6-13(10)19-16/h1-7,19,22H,8-9H2 |
| Smiles | C1CN2C(=NC3=C(C2=O)C=CC=C3O)C4=C1C5=CC=CC=C5N4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
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