9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-
PubChem CID: 5488120
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| Compound Synonyms | Dehydroxymethylflazine, 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-, 1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acid, 76135-36-9, BRN 5581827, SCHEMBL26943271, 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid, DTXSID90226994, CHEBI:190030, 1-(2-Furyl)-9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid, 1-(uran-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 79.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Description | From blackcurrant (Ribes nigrum) (Grossulariaceae). Dehydroxymethylflazine is found in fruits and blackcurrant. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Harmala alkaloids |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C16H10N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTTIWDNLMMLJOI-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 1-(2-Furanyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid, 1-(2-Furyl)-9H-pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-Furyl)pyrido(3,4-b)indole-3-carboxylic acid, 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)-, Dehydroxymethylflazine, 1-(Furan-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate |
| Substituent Name | Harman, Pyridoindole, Beta-carboline, Pyridine carboxylic acid or derivatives, Pyridine carboxylic acid, Indole or derivatives, Indole, Benzenoid, Pyridine, Heteroaromatic compound, Pyrrole, Furan, Oxacycle, Azacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Compound Name | 9H-Pyrido(3,4-b)indole-3-carboxylic acid, 1-(2-furyl)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.069 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.919741114285715 |
| Inchi | InChI=1S/C16H10N2O3/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-8,17H,(H,19,20) |
| Smiles | C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C4=CC=CO4)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Harmala alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all