Molecule

Pederin

AlkaPlorer ID: AK002360

Synonym: None

IUPAC Name: (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

Structure

SMILES: C=C1C[C@](OC)([C@H](O)C(O)=N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C

InChI: InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1

InChIKey: ZNEZZONMADKYTB-VRCUBXEUSA-N

Reference

Evidence for a Symbiosis Island Involved in Horizontal Acquisition of Pederin Biosynthetic Capabilities by the Bacterial Symbiont of <i>Paederus fuscipes</i> Beetles

PubChem CID: 5381287

CAS: 27973-72-4

LOTUS: LTS0108240

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NPAtlas: NPA020381

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Paederus fuscipes	Paederus	Staphylinidae	Coleoptera	Insecta	Arthropoda	Metazoa	Eukaryota

Properties Information

Molecule Weight: 503.6330000000003

TPSA？: 128.43

MolLogP？: 2.2162000000000006

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001718	C=C1C[C@](O)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.C[SAH]>>C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C	RXN-20492