Leptocladine
PubChem CID: 262908
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| Compound Synonyms | Leptocladine, 27297-47-8, NSC96916, 486-91-9, 2,3,4,9-Tetrahydro-1,2-dimethyl-1H-pyrido[3,4-b]indole, DTXSID601210054, NSC-96916 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCCC12 |
| Np Classifier Class | Carboline alkaloids, Corynanthe type |
| Deep Smiles | CNCCccC6C))[nH]cc5cccc6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Harmala alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CNCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16N2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)CNCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VENAANZHUCMOGD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 0.0 |
| Synonyms | nb-methyltetrahydroharman |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c[nH]c |
| Compound Name | Leptocladine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.131 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 200.28 |
| 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 | -3.0125669999999998 |
| Inchi | InChI=1S/C13H16N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-6,9,14H,7-8H2,1-2H3 |
| Smiles | CC1C2=C(CCN1C)C3=CC=CC=C3N2 |
| 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 Desmodium Gangeticum (Plant) Rel Props:Source_db:cmaup_ingredients