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6-hydroxytryprostatin

AlkaPlorer ID: AK084919

Synonym: None

IUPAC Name: (3S,8aS)-3-[[6-hydroxy-2-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Structure

SMILES: CC(C)=CCC1=C(C[C@@H]2N=C(O)[C@@H]3CCCN3C2=O)C2=CC=C(O)C=C2N1

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InChI: InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/t18-,19-/m0/s1

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InChIKey: CBQDILZSSFDSDL-OALUTQOASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus fumigatus Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 367.44900000000007

TPSA？: 88.92000000000002

MolLogP？: 3.2544000000000013

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens ATP-binding cassette sub-family G member 2 Inhibition None % 10.1016/j.bmcl.2016.11.013

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005313 CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.C[33S]>>COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 None
AKRT005314 CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.C[SAH]>>COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 RXN-14927
AKRT005315 CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O>>CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O RXN-14413