Paniculidine B
PubChem CID: 14070748
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| Compound Synonyms | Paniculidine B, 97399-94-5, (2R)-4-(1-Methoxyindol-3-yl)-2-methylbutan-1-ol, (R)-4-(1-Methoxy-1H-indol-3-yl)-2-methylbutan-1-ol, DTXSID501262957, AKOS032962159, FS-9213, CS-0023260, (I(2)R)-1-Methoxy-I(2)-methyl-1H-indole-3-butanol, (R)-1-Methoxy--methyl-1H-indole-3-butanol, (+)-2-Methyl-4-(1-methoxyindol-3-yl)-1-butanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OC[C@@H]CCccncc5cccc6))))))OC)))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-4-(1-methoxyindol-3-yl)-2-methylbutan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H19NO2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | FGYVMFMFZWJGDY-LLVKDONJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | paniculidine b, paniculidines b |
| Esol Class | Soluble |
| Functional Groups | CO, cn(c)OC |
| Compound Name | Paniculidine B |
| Exact Mass | 233.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 233.31 |
| 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/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1 |
| Smiles | C[C@H](CCC1=CN(C2=CC=CC=C21)OC)CO |
| 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 Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042145