(1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID: 71307457
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| Compound Synonyms | 1238-43-3, (S)-10-Hydroxy-14-methyl-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one, 920265-63-0, CHEMBL4848205, 8,13,13b,14-Tetrahydro-13b-hydroxy-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one, Rhetsinine, (1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12 |
| Np Classifier Class | Benzodiazepine alkaloids |
| Deep Smiles | Occcccc6)cCCN[C@@H]c6[nH]9))NC)ccC6=O))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17N3O2 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2NC2c3[nH]c4ccccc4c3CCN12 |
| Inchi Key | XYSMNZWLVJYABK-SFHVURJKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | evodiamine, hydroxy, hydroxyevodiamine |
| Esol Class | Moderately soluble |
| Functional Groups | cO, c[C@H]1N(C)ccC(=O)N1C, c[nH]c |
| Compound Name | (1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one |
| Exact Mass | 319.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 319.4 |
| 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/C19H17N3O2/c1-21-16-5-3-2-4-13(16)19(24)22-9-8-12-14-10-11(23)6-7-15(14)20-17(12)18(21)22/h2-7,10,18,20,23H,8-9H2,1H3/t18-/m0/s1 |
| Smiles | CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=C(N3)C=CC(=C5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Reference:ISBN:9788185042084