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Cordyheptapeptide B

AlkaPlorer ID: AK043648

Synonym: None

IUPAC Name: (3R,6S,9S,12S,15S,21S)-3,12,15-tribenzyl-9-[(2S)-butan-2-yl]-4,13,19-trimethyl-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)C(=O)[C@H](CC(C)C)N=C1O

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InChI: InChI=1S/C49H65N7O7/c1-8-33(4)43-45(59)51-37(27-32(2)3)46(60)55(7)41(30-36-23-16-11-17-24-36)49(63)56-26-18-25-39(56)48(62)53(5)31-42(57)50-38(28-34-19-12-9-13-20-34)47(61)54(6)40(44(58)52-43)29-35-21-14-10-15-22-35/h9-17,19-24,32-33,37-41,43H,8,18,25-31H2,1-7H3,(H,50,57)(H,51,59)(H,52,58)/t33-,37-,38-,39-,40-,41+,43-/m0/s1

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InChIKey: UVPLWQIDJSLMEL-JXSFLUKESA-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: 864.1009999999998

TPSA？: 179.01000000000002

MolLogP？: 5.899000000000007

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
None No relevant target LogD 2.13 None 10.1021/acs.jmedchem.8b01259
None No relevant target Papp 2.3 10'-6 cm/s 10.1021/acs.jmedchem.8b01259
None No relevant target Solubility 2300.0 nM 10.1021/acs.jmedchem.8b01259

Metabolism Information