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Cordyheptapeptide B

AlkaPlorer ID: AK146640

Synonym: None

IUPAC Name: (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-13,19-dimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C(O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C1O

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InChI: InChI=1S/C48H63N7O7/c1-7-32(4)42-45(59)50-36(26-31(2)3)43(57)51-38(28-34-20-13-9-14-21-34)47(61)55-25-17-24-39(55)48(62)53(5)30-41(56)49-37(27-33-18-11-8-12-19-33)46(60)54(6)40(44(58)52-42)29-35-22-15-10-16-23-35/h8-16,18-23,31-32,36-40,42H,7,17,24-30H2,1-6H3,(H,49,56)(H,50,59)(H,51,57)(H,52,58)/t32-,36-,37-,38+,39-,40-,42-/m0/s1

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InChIKey: NSZUJVVKWIRXHM-UBPPXWMASA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Cordyceps sp. Cordyceps Cordycipitaceae Hypocreales Sordariomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 850.0739999999998

TPSA？: 191.29

MolLogP？: 6.397100000000006

Number of H-Donors: 4

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Chlorocebus sabaeus Vero IC50 1600.0 nM 10.1021/np070357h
Homo sapiens KB IC50 2000.0 nM 10.1021/np070357h
Homo sapiens NCI-H187 IC50 3100.0 nM 10.1021/np070357h
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1021/np070357h
Plasmodium falciparum Plasmodium falciparum Inhibition 50.0 % 10.1021/np070357h
None NON-PROTEIN TARGET IC50 660.0 nM 10.1021/np070357h

Metabolism Information