Paniculidine C
PubChem CID: 11264158
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| Compound Synonyms | Paniculidine C, 1H-Indole-3-butanol, b-methyl-, (bR)-, 4-(1H-indol-3-yl)-2-methylbutan-1-ol, (betaR)-beta-Methyl-1H-indole-3-butanol, N-Demethoxypaniculidine B, XDA39995 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Simple indole alkaloids |
| Deep Smiles | OCCCCcc[nH]cc5cccc6)))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 195.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(1H-indol-3-yl)-2-methylbutan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H17NO |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | OJDRKMFRRDQIRV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | paniculidine c, paniculidines c |
| Esol Class | Soluble |
| Functional Groups | CO, c[nH]c |
| Compound Name | Paniculidine C |
| Exact Mass | 203.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.131 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 203.28 |
| 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 |
| Inchi | InChI=1S/C13H17NO/c1-10(9-15)6-7-11-8-14-13-5-3-2-4-12(11)13/h2-5,8,10,14-15H,6-7,9H2,1H3 |
| Smiles | CC(CCC1=CNC2=CC=CC=C21)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:9788172362461