Tetrahydroharmine
PubChem CID: 442118
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| Compound Synonyms | (R)-Tetrahydroharmine, (+)-Tetrahydroharmine, AF812R7053, 7759-46-8, UNII-AF812R7053, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl-, (+)-, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl-, (R)-, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-7-methoxy-1-methyl-, (1R)-, (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, C09243, 1,2,3,4-Tetrahydroharmine, UNII-F1Q1E0G45A, AC1L9CA2, (1r)-tetrahydroharmine, CHEBI:9485, SCHEMBL22800099, DTXSID201027156, NS00094370, Q27895793 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@@H]6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 258.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CNCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXLDQJLIBNPEFJ-MRVPVSSYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -1.401 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.815 |
| Synonyms | tetrahydroharmine |
| Esol Class | Soluble |
| Functional Groups | CNC, cOC, c[nH]c |
| Compound Name | Tetrahydroharmine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 216.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.28 |
| 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 |
| Esol | -2.7030108000000004 |
| Inchi | InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1 |
| Smiles | C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC |
| Nring | 3.0 |
| 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 Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9788171360536