Molecule

Kabiramide D

AlkaPlorer ID: AK004665

Synonym: None

IUPAC Name: N-[(E,3R,4R,5R,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-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

Structure

SMILES: CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)/C=C/C[C@H](OC)[C@H]1C)OC

InChI: InChI=1S/C47H70N4O13/c1-27-19-33(53)21-43(56)64-41(22-40(58-9)28(2)15-16-37(54)30(4)44(59-10)29(3)17-18-51(7)26-52)32(6)39(57-8)13-12-14-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-11)31(5)38(55)20-27/h12,14,17-18,23-33,38-41,44-45,53,55H,13,15-16,19-22H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+/m0/s1

InChIKey: MHMMVHZHFBPYJC-NODZMMCWSA-N

Reference

Four New Kabiramides from the Thai Sponge, Pachastrissa nux

PubChem CID: 53262875

LOTUS: LTS0067460

NPASS: NPC37924

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: 899.092

TPSA？: 219.14999999999992

MolLogP？: 7.095800000000008

Number of H-Donors: 2

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	IC50	1870.0	nM	10.1021/np100886y
None	ADMET	IC50	500.0	nM	10.1021/np100886y