Molecule

Kabiramide G

AlkaPlorer ID: AK067086

Synonym: None

IUPAC Name: [(10R,11S,12S,14R,16S,20S,21R,22S)-20-[(2S,3S,7E,9S,10E)-11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundeca-7,10-dienyl]-12-hydroxy-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-16-yl] carbamate

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](OC(=N)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

InChI: InChI=1S/C47H67N5O13/c1-27(16-17-52(7)26-53)18-30(4)37(54)15-14-29(3)40(59-9)22-41-32(6)39(58-8)12-11-13-42-49-35(24-61-42)45-51-36(25-63-45)46-50-34(23-62-46)44(60-10)31(5)38(55)20-28(2)19-33(64-47(48)57)21-43(56)65-41/h11,13,16-18,23-29,31-33,38-41,44,55H,12,14-15,19-22H2,1-10H3,(H2,48,57)/b13-11+,17-16+,30-18+/t27-,28+,29+,31+,32-,33+,38+,39+,40+,41+,44-/m1/s1

InChIKey: FBMVXDQBPTYEAM-RUWUMMDESA-N

Reference

Four New Kabiramides from the Thai Sponge, Pachastrissa nux

PubChem CID: 16104247

LOTUS: LTS0244784

SuperNatural Ⅲ: SN0081219-04

NPASS: NPC168135

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Colchicum szovitsii	Colchicum	Colchicaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica napus	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 910.0749999999998

TPSA？: 243.0

MolLogP？: 7.908070000000009

Number of H-Donors: 3

Number of H-Acceptors: 16

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	MCF7	IC50	20.0	nM	10.1021/np100886y
Plasmodium falciparum	Plasmodium falciparum	Inhibition	nan	%	10.1021/np100886y
None	ADMET	IC50	2370.0	nM	10.1021/np100886y