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Integerrimide A

AlkaPlorer ID: AK153460

Synonym: '(-)-Integerrimide A'

IUPAC Name: (3S,6S,9S,12S,18S,21S)-3-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-6,9,12-tris(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)C[C@@H]1N=C(O)CN=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC(C)C)N=C1O

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InChI: InChI=1S/C40H60N8O8/c1-21(2)15-28-36(52)44-29(16-22(3)4)37(53)45-30(17-23(5)6)38(54)47-34(24(7)49)40(56)48-14-10-13-32(48)39(55)46-31(35(51)42-20-33(50)43-28)18-25-19-41-27-12-9-8-11-26(25)27/h8-9,11-12,19,21-24,28-32,34,41,49H,10,13-18,20H2,1-7H3,(H,42,51)(H,43,50)(H,44,52)(H,45,53)(H,46,55)(H,47,54)/t24-,28+,29+,30+,31+,32+,34+/m1/s1

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InChIKey: MUYJIBHYNYIVBX-OZNWQLNKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Jatropha integerrima Jatropha Euphorbiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 780.968

TPSA？: 251.86999999999992

MolLogP？: 5.816100000000006

Number of H-Donors: 8

Number of H-Acceptors: 8

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Candida albicans Candida albicans Activity nan None 10.1021/np0602012
Homo sapiens Capan-2 Inhibition 30.0 % 10.1021/np0602012
Homo sapiens IPC-298 Activity 40.0 % 10.1021/np0602012
Homo sapiens IPC-298 Activity nan None 10.1021/np0602012
Human alphaherpesvirus 1 Human alphaherpesvirus 1 Activity nan None 10.1021/np0602012
Plasmodium falciparum Plasmodium falciparum Activity nan None 10.1021/np0602012
None ADMET Activity nan None 10.1021/np0602012
None Unchecked Activity nan None 10.1021/np0602012

Metabolism Information