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kabiramide K

AlkaPlorer ID: AK091844

Synonym: 'N-{(1E,3S,4E,9S,10S)-11-(10R,11S,12S,14S,16S,20S,21R,22S,24E)-12,16-Dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo24.2.1.12,5.16,9hentriaconta- 1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl-10-methoxy-3,5,9-trimethyl-6-oxo-1,4-undecadien-1-yl}-N-methylformamide', 'kabiramide K'

IUPAC Name: N-[(1E,3S,4E,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S)-12,16-dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundeca-1,4-dienyl]-N-methylformamide

Structure

SMILES: CO[C@H]1C/C=C/C2=NC(=CO2)C2=NC(=CO2)C2=NC(=CO2)[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](C)C[C@H](O)CC(=O)O[C@@H](C[C@H](OC)[C@@H](C)CCC(=O)/C(C)=C/[C@H](C)/C=C/N(C)C=O)[C@@H]1C

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InChI: InChI=1S/C46H66N4O12/c1-27(16-17-50(7)26-51)18-30(4)37(53)15-14-29(3)40(57-9)22-41-32(6)39(56-8)12-11-13-42-47-35(24-59-42)45-49-36(25-61-45)46-48-34(23-60-46)44(58-10)31(5)38(54)20-28(2)19-33(52)21-43(55)62-41/h11,13,16-18,23-29,31-33,38-41,44,52,54H,12,14-15,19-22H2,1-10H3/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1

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InChIKey: BURLCNUJBHPOOO-RUWUMMDESA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Penares nux Penares Geodiidae Tetractinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 867.05

TPSA？: 209.92

MolLogP？: 7.391000000000009

Number of H-Donors: 2

Number of H-Acceptors: 15

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens MCF7 IC50 70.0 nM 10.1021/np100886y
Plasmodium falciparum Plasmodium falciparum IC50 390.0 nM 10.1021/np100886y
None ADMET IC50 nan None 10.1021/np100886y

Metabolism Information