Navigation

name Structure Reference Source Properties Activities Metabolism

UNPD28813

AlkaPlorer ID: AK599173

Synonym: None

IUPAC Name: [(1R,3S,5R,7R,9R,13R,15S,18S)-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-11-oxo-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-7-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate

Structure

SMILES: COC(O)=NC/C=C\C1=NC(CC/C=C\C(=O)O[C@@H]2C[C@H]3C[C@H](OC)C[C@H]4O[C@@H](CC[C@@H]4C)C[C@H](/C=C/CC(C)C)OC(=O)C[C@@H](C2)O3)=CO1

copy

InChI: InChI=1S/C38H56N2O10/c1-25(2)10-8-12-28-18-29-16-15-26(3)34(48-29)22-30(44-4)19-31-20-32(21-33(47-31)23-37(42)49-28)50-36(41)14-7-6-11-27-24-46-35(40-27)13-9-17-39-38(43)45-5/h7-9,12-14,24-26,28-34H,6,10-11,15-23H2,1-5H3,(H,39,43)/b12-8+,13-9-,14-7-/t26-,28-,29-,30-,31+,32+,33+,34+/m0/s1

copy

InChIKey: ZZQYLRUTULGFDB-NLVTXAACSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Leucascandra caveolata Leucascandra Jenkinidae Leucosolenida Calcarea Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 700.8700000000002

TPSA？: 148.14

MolLogP？: 6.483200000000008

Number of H-Donors: 1

Number of H-Acceptors: 11

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens A549 GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens CAKI-1 GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens DU-145 GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens HCT-116 Activity 8.0 % 10.1038/nchembio.94
Homo sapiens HCT-116 Activity 17.0 % 10.1038/nchembio.94
Homo sapiens HCT-116 Activity 71.0 % 10.1038/nchembio.94
Homo sapiens HCT-116 GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens K562 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens M14 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens Malme-3M GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens MCF7 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens NCI/ADR-RES GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens NCI-H226 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens OVCAR-8 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens PC-3 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens SF-268 GI50 280.0 nM 10.1038/nchembio.94
Homo sapiens SK-MEL-5 GI50 670.0 nM 10.1038/nchembio.94
Homo sapiens SK-OV-3 GI50 670.0 nM 10.1038/nchembio.94

Metabolism Information