Molecule

Geospallin C

AlkaPlorer ID: AK110549

Synonym: None

IUPAC Name: [(3S,5aR,6R,9aR,10aR)-9a-hydroxy-3-(hydroxymethyl)-2-methyl-3,10a-bis(methylsulfanyl)-1,4,7-trioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] acetate

Structure

SMILES: CS[C@@]1(CO)C(=O)N2[C@@H]3[C@@H](OC(C)=O)C(=O)C=C[C@]3(O)C[C@@]2(SC)C(=O)N1C

InChI: InChI=1S/C17H22N2O7S2/c1-9(21)26-11-10(22)5-6-15(25)7-16(27-3)13(23)18(2)17(8-20,28-4)14(24)19(16)12(11)15/h5-6,11-12,20,25H,7-8H2,1-4H3/t11-,12+,15-,16+,17-/m0/s1

InChIKey: UDENPRNEBPZXPX-GMKCAIKYSA-N

Reference

Geospallins A–C: New Thiodiketopiperazines with Inhibitory Activity against Angiotensin-Converting Enzyme from a Deep-Sea-Derived Fungus Geosmithia pallida FS140

PubChem CID: 156581844

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NPAtlas: NPA030843

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Geosmithia pallida	Geosmithia	Bionectriaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 430.5040000000002

TPSA？: 124.45

MolLogP？: -1.0280999999999985

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi