Pityriacitrin
AlkaPlorer ID: AK042995
Synonym: 'Pityriacitrin', '244295-64-5'
IUPAC Name: 1H-indol-3-yl(9H-pyrido[3,4-b]indol-1-yl)methanone
Structure
SMILES: O=C(C1=CNC2=CC=CC=C12)C1=NC=CC2=C1NC1=CC=CC=C12
InChI: InChI=1S/C20H13N3O/c24-20(15-11-22-16-7-3-1-6-13(15)16)19-18-14(9-10-21-19)12-5-2-4-8-17(12)23-18/h1-11,22-23H
InChIKey: BQTUGQOWZZUYIA-UHFFFAOYSA-N
Reference
Pityriacitrin – an ultraviolet-absorbing indole alkaloid from the yeast Malassezia furfur
PubChem CID: 56649540
LOTUS: LTS0176696
COCONUT: CNP0301882
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Exophiala dermatitidis | Exophiala | Herpotrichiellaceae | Chaetothyriales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 311.344
TPSA？: 61.54
MolLogP？: 4.428400000000003
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 6300.0 | nM | 10.1021/acs.jnatprod.0c00717 |
| Homo sapiens | HepG2 | GI | 30.5 | % | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | HepG2 | IC50 | 120000.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | MCF7 | IC50 | 100000.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | PC-3 | IC50 | 55110.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| Homo sapiens | SGC-7901 | GI | 43.17 | % | 10.1016/j.ejmech.2019.02.060 |
| Homo sapiens | SGC-7901 | IC50 | 120000.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| None | ADMET | Activity | 78.7 | % | 10.1016/j.ejmech.2015.10.049 |
| None | NON-PROTEIN TARGET | IC50 | 100000.0 | nM | 10.1016/j.ejmech.2011.10.036 |
| None | Unchecked | Activity | 99.4 | % | 10.1016/j.ejmech.2015.10.049 |
| None | Unchecked | GI | 34.6 | % | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | GI | 59.1 | % | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | IC50 | 75790.0 | nM | 10.1016/j.ejmech.2019.02.060 |
| None | Unchecked | IC50 | 120000.0 | nM | 10.1016/j.ejmech.2019.02.060 |