Veraguamide B
AlkaPlorer ID: AK047462
Synonym: None
IUPAC Name: (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Structure
SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O
InChI: InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1
InChIKey: UQYHDSHIIDYSSP-PYYGQVSISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Symploca hydnoides | Symploca | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| Oscillatoria margaritifera | Oscillatoria | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| None | Cyanobacterium | Geminocystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 753.7760000000001
TPSA？: 142.63000000000002
MolLogP？: 3.7396000000000047
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 17000.0 | nM | 10.1021/np200076t |
| Homo sapiens | HT-29 | IC50 | 30000.0 | nM | 10.1021/np200076t |
| Homo sapiens | NCI-H460 | LD50 | nan | None | 10.1021/np200077f |