Viequeamide A
AlkaPlorer ID: AK005978
Synonym: None
IUPAC Name: (3R,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9,19-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Structure
SMILES: C#CCCC[C@@H]1OC(=O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N=C(O)C1(C)C
InChI: InChI=1S/C42H69N5O10/c1-15-17-18-21-29-42(11,12)41(55)44-30(23(3)4)37(51)46(14)33(25(7)8)40(54)57-34(26(9)16-2)38(52)47-22-19-20-28(47)36(50)45(13)32(24(5)6)35(49)43-31(27(10)48)39(53)56-29/h1,23-34,48H,16-22H2,2-14H3,(H,43,49)(H,44,55)/t26-,27+,28-,29-,30-,31-,32-,33-,34+/m0/s1
InChIKey: WRHBDNJXUOKAGU-LVWABFHYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Rivularia | Viviparidae | Architaenioglossa | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 804.0390000000001
TPSA？: 198.94
MolLogP？: 4.343400000000007
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 100000.0 | nM | 10.1021/np4001027 |
| Homo sapiens | KB | IC50 | 100000.0 | nM | 10.1021/np4001027 |
| Homo sapiens | NCI-H460 | LD50 | 60.0 | nM | 10.1021/np300321b |
| None | NON-PROTEIN TARGET | IC50 | 100000.0 | nM | 10.1021/np4001027 |
| None | No relevant target | Stability | nan | % | 10.1021/np4001027 |