Molecule

Trapoxin A

AlkaPlorer ID: AK020968

Synonym: None

IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

Structure

SMILES: O=C(CCCCC[C@@H]1N=C(O)[C@H]2CCCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C1O)[C@@H]1CO1

InChI: InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1

InChIKey: GXVXXETYXSPSOA-UFEOFEBPSA-N

Reference

Isolation and structural elucidation of new cyclotetrapeptides, trapoxins A and B, having detransformation activities as antitumor agents.

PubChem CID: 121875

CAS: 133155-89-2

LOTUS: LTS0203862

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NPAtlas: NPA020686

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Helicoma ambiens	Helicoma	Tubeufiaceae	Tubeufiales	Dothideomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 602.7320000000002

TPSA？: 147.68

MolLogP？: 4.760200000000004

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi