Molecule

Geospallin A

AlkaPlorer ID: AK146862

Synonym: None

IUPAC Name: [(3S,5aR,6S,9S,9aS,10aS)-9a-hydroxy-3-(hydroxymethyl)-10a-methoxy-2-methyl-3,9-bis(methylsulfanyl)-1,4-dioxo-5a,6,9,10-tetrahydropyrazino[1,2-a]indol-6-yl] acetate

Structure

SMILES: CO[C@]12C[C@@]3(O)[C@@H](SC)C=C[C@H](OC(C)=O)[C@H]3N1C(=O)[C@](CO)(SC)N(C)C2=O

InChI: InChI=1S/C18H26N2O7S2/c1-10(22)27-11-6-7-12(28-4)16(25)8-17(26-3)14(23)19(2)18(9-21,29-5)15(24)20(17)13(11)16/h6-7,11-13,21,25H,8-9H2,1-5H3/t11-,12-,13+,16+,17-,18-/m0/s1

InChIKey: BHOQXJLGJIKGDC-BJQVYURBSA-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: 156581842

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NPAtlas: NPA030841

Source

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

Properties Information

Molecule Weight: 446.5470000000002

TPSA？: 116.61

MolLogP？: -0.5821999999999985

Number of H-Donors: 2

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi