Molecule

Isochaetominine

AlkaPlorer ID: AK062243

Synonym: None

IUPAC Name: (1S,10S,13S,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione

Structure

SMILES: C[C@H]1C(=O)N2C3=CC=CC=C3[C@@]3(O)C[C@H](N4C=NC5=CC=CC=C5C4=O)C(=O)N1[C@@H]23

InChI: InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17-,21-,22-/m0/s1

InChIKey: GEURDGODABUDHB-DLRNMSQQSA-N

Reference

Secondary Metabolites from <i>Aspergillus fumigatus</i>, an Endophytic Fungus from the Liverwort <i>Heteroscyphus tener</i> (<scp>Steph</scp>.) <scp>Schiffn</scp>.

PubChem CID: 139587545

LOTUS: LTS0079921

{

NPAtlas: NPA016018

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Heteroscyphus	Lophocoleaceae	Jungermanniales	Jungermanniopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 402.41000000000014

TPSA？: 95.74

MolLogP？: 1.1324999999999998

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	PC-3	IC50	32200.0	nM	10.1016/j.ejmech.2018.07.015