Harmalacidine
PubChem CID: 179484
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| Compound Synonyms | Harmalacidine, 26579-69-1, Oxotetrahydronorharmine, Ketotetrahydronorharmine, Ketotetrahydronorharmin, SCHEMBL1520427, CHEMBL4059776, DTXSID20181148, AKOS024171323, 7-Methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-one, InChI=1/C12H12N2O2/c1-16-7-2-3-8-9-4-5-13-12(15)11(9)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,13,15 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCNC6=O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NCCC2C3CCCCC3NC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12N2O2 |
| Scaffold Graph Node Bond Level | O=C1NCCc2c1[nH]c1ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MWEGNYFSTKOOSD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.675 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.177 |
| Synonyms | harmalacidine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)NC, cOC, c[nH]c |
| Compound Name | Harmalacidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.09 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.24 |
| 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 | -2.5767380000000006 |
| Inchi | InChI=1S/C12H12N2O2/c1-16-7-2-3-8-9-4-5-13-12(15)11(9)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,13,15) |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C(=O)NCC3 |
| Nring | 1.0 |
| 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 Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all