Pityriacitrin B
AlkaPlorer ID: AK020792
Synonym: None
IUPAC Name: 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
Structure
SMILES: O=C(O)C1=CC2=C(NC3=CC=CC=C32)C(C(=O)C2=CNC3=CC=CC=C23)=N1
InChI: InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27)
InChIKey: XAJFCGSSMHQTIO-UHFFFAOYSA-N
Reference
New Tryptophan Metabolites from Cultures of the Lipophilic Yeast <i>Malassezia furfur</i>
PubChem CID: 56649543
LOTUS: LTS0031677
COCONUT: CNP0148012
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Malassezia furfur | Malassezia | Malasseziaceae | Malasseziales | Malasseziomycetes | Basidiomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 355.35300000000007
TPSA？: 98.84
MolLogP？: 4.126600000000002
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | GI | 78.4 | % | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | HepG2 | IC50 | 51820.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | MCF7 | IC50 | 23450.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | MDA-MB-231 | Activity | 4.89 | % | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | MDA-MB-231 | Activity | 17.68 | % | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | PC-3 | IC50 | 16900.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | SGC-7901 | GI | 62.97 | % | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | SGC-7901 | IC50 | 67690.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| None | NON-PROTEIN TARGET | IC50 | 24780.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| None | Unchecked | GI | 71.95 | % | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | GI | 72.17 | % | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | IC50 | 41880.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | IC50 | 48750.0 | nM | 10.1016/j.ejmech.2019.02.060 |