Molecule

Deoxybrevianamide E

AlkaPlorer ID: AK009658

Synonym: None

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

Structure

SMILES: C=CC(C)(C)C1=C(C[C@@H]2N=C(O)[C@@H]3CCCN3C2=O)C2=CC=CC=C2N1

InChI: InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1

InChIKey: KUGNSEAHJVSMAJ-IRXDYDNUSA-N

Reference

The structures of five diketopiperazines from Aspergillus ustus

PubChem CID: 182203

CAS: 34610-68-9

LOTUS: LTS0217011

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NPAtlas: NPA017100

data_source: manually

Source

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

Properties Information

Molecule Weight: 351.45

TPSA？: 68.69

MolLogP？: 3.503700000000002

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001747	C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O>>C=CC(C)(C)c1[nH]c2cc(O)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	RXN-16104
AKRT005281	CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12>>C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	RXN-14419