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coprogen

AlkaPlorer ID: AK037721

Synonym: '(3E)-5-(hydroxy-kappaO){3-(2S,5S)-5-(3-{(hydroxy-kappaO)(2E)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-ylamino}propyl)-3,6-dioxopiperazin-2-ylpropyl}amino-3-methyl-5-(oxo-kappaO)pent-3-en-1-yl N(2)-acetyl-N(5)-hydroxy-kappaO-N(5)-(2E)-5-hydroxy-3-methyl-1-(oxo-kappaO)pent-2-en-1-yl-L-ornithinatato(3-)iron'

IUPAC Name: [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate

Structure

SMILES: CC(O)=N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)N=C1O

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InChI: InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1

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InChIKey: AKLLFACZGZTMGS-FCRFISLRSA-N

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Reference

PubChem CID: 23636677

NPASS: NPC488396

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 768.8620000000001

TPSA？: 286.15

MolLogP？: 2.526200000000005

Number of H-Donors: 8

Number of H-Acceptors: 13

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans IC50 30000.0 nM 10.1021/acs.jnatprod.6b00889
Escherichia coli Escherichia coli IC50 30000.0 nM 10.1021/acs.jnatprod.6b00889
Homo sapiens KB 3-1 Activity nan None 10.1021/acs.jnatprod.6b00889
Homo sapiens NCI-H460 Activity nan None 10.1021/acs.jnatprod.6b00889
Homo sapiens SW-620 Activity nan None 10.1021/acs.jnatprod.6b00889
Pseudomonas aeruginosa Pseudomonas aeruginosa IC50 30000.0 nM 10.1021/acs.jnatprod.6b00889
Staphylococcus aureus Staphylococcus aureus IC50 30000.0 nM 10.1021/acs.jnatprod.6b00889
None No relevant target Activity nan None 10.1021/acs.jnatprod.6b00889

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002313 CC(=O)NC(CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)/C=C(/C)CCO)NC1=O.CC(=O)NC(CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)/C=C(/C)CCO)NC1=O.Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C>>CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O MNXR153265
AKRT002315 CC(=O)NC(CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)/C=C(/C)CCO)NC1=O>>CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O MNXR153269
AKRT002638 CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O.CC(=O)N[C@@H](CCCN(O)C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N(O)CCC[C@@H]1NC(=O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)NC1=O>>CC(=O)NC(CCN(O)C(=O)/C=C(\C)CCO)CC(=O)OCC/C(C)=C/C(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)/C=C(/C)CCO)NC1=O MNXR153261