Molecule

Geospallin B

AlkaPlorer ID: AK146865

Synonym: None

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

Structure

SMILES: CS[C@H]1C=C[C@H](OC(C)=O)[C@H]2N3C(=O)[C@](CO)(SC)N(C)C(=O)[C@@]3(O)C[C@@]12O

InChI: InChI=1S/C17H24N2O7S2/c1-9(21)26-10-5-6-11(27-3)15(24)7-16(25)13(22)18(2)17(8-20,28-4)14(23)19(16)12(10)15/h5-6,10-12,20,24-25H,7-8H2,1-4H3/t10-,11-,12+,15+,16-,17-/m0/s1

InChIKey: UAUFKQPIIUAFIW-RSZILCHPSA-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: 156581843

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NPAtlas: NPA030842

Source

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

Properties Information

Molecule Weight: 432.52000000000015

TPSA？: 127.61

MolLogP？: -1.236299999999998

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi