Molecule

Dithioaspergillazine A

AlkaPlorer ID: AK083248

Synonym: None

IUPAC Name: (1S,4R,7R,8S,9R)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-7,9-dihydroxy-12-oxa-2,3-dithia-11-azatricyclo[6.2.2.04,9]dodec-5-ene-1-carboxamide

Structure

SMILES: COC1=CC=C2C=C(N=C(O)[C@@]34C[C@]5(O)[C@@H](C=C[C@@H](O)[C@@H]5ON3)SS4)C(=O)OC2=C1OC

InChI: InChI=1S/C20H20N2O8S2/c1-27-12-5-3-9-7-10(17(24)29-14(9)15(12)28-2)21-18(25)20-8-19(26)13(31-32-20)6-4-11(23)16(19)30-22-20/h3-7,11,13,16,22-23,26H,8H2,1-2H3,(H,21,25)/t11-,13-,16+,19+,20+/m1/s1

InChIKey: VNLOGLPDJJSAJI-JKRAONCPSA-N

Reference

Induced production of a new dipeptide with a disulfide bridge by long-term fermentation of marine-derived Trichoderma cf. brevicompactum

PubChem CID: 132496587

LOTUS: LTS0033894

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NPAtlas: NPA007779

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Trichoderma sp.	Trichoderma	Hypocreaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 480.5200000000002

TPSA？: 142.98

MolLogP？: 1.8134

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Jurkat	IC50	1300.0	nM	10.1021/acs.jnatprod.9b01283
None	Unchecked	IC50	10000.0	nM	10.1021/acs.jnatprod.9b01283