Rhetsinine
PubChem CID: 99652
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| Compound Synonyms | Rhetsinine, 526-43-2, 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one, YQ7LSR9JJA, CHEMBL508030, 1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-2-(2-(methyamino)benzoyl)-, NSC-258315, 2-[2-(Methylamino)benzoyl]-3,4-dihydro-beta-carboline-1(2H)-one, 2-(2-(Methylamino)benzoyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, NSC258315, NSC 258315, Spectrum_001552, SpecPlus_000722, UNII-YQ7LSR9JJA, Spectrum2_001661, Spectrum3_001649, Spectrum4_001894, Spectrum5_000548, BSPBio_003377, KBioGR_002453, KBioSS_002032, DivK1c_006818, SPECTRUM1504176, SPBio_001841, SCHEMBL14478778, KBio1_001762, KBio2_002032, KBio2_004600, KBio2_007168, KBio3_002597, DTXSID30200576, BDBM50292374, CCG-38771, 2,3,4,9-Tetrahydro-2-[2-(methylamino)benzoyl]-1H-pyrido[3,4-b]indol-1-one, NCGC00095696-01, NCGC00095696-02, SR-05000002580, SR-05000002580-1, BRD-K08814982-001-02-9, 1H-Pyrido[3, 2,3,4,9-tetrahydro-2-[2-(methylamino)benzoyl]-, 2-[2-(Methylamino)benzoyl]-2,3,4,9-tetrahydro-1H- pyrido[3,4-b]indol-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCC2C3CCCCC3CC2C1C |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | CNcccccc6C=O)NCCccC6=O))[nH]cc5cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)N1CCC2C3CCCCC3NC2C1O |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P08908, P02545, B2RXH2, P55210, P00352, P02791, P15428, P29466, P08684, Q92830, Q9NUW8, Q9Y6L6, Q9NPD5 |
| Iupac Name | 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT92, NPT483, NPT48, NPT1226, NPT94, NPT151, NPT277, NPT109 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17N3O2 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAEOYMOPVHBBKE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -5.103 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.176 |
| Synonyms | rhetsinine, rhetsinine (hydroxyevodiamine) |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)N(C)C(c)=O, cNC, c[nH]c |
| Compound Name | Rhetsinine |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.510056799999999 |
| Inchi | InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3 |
| Smiles | CNC1=CC=CC=C1C(=O)N2CCC3=C(C2=O)NC4=CC=CC=C34 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Limonella (Plant) Rel Props:Reference:ISBN:9788172363093 - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Oxyphyllum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 7. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042145