Cycloaspeptide F
AlkaPlorer ID: AK021223
Synonym: None
IUPAC Name: (4S,7S,10S,13S)-10-benzyl-5,11,13-trimethyl-7-(2-methylpropyl)-4-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
Structure
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)C2=CC=CC=C2NC(=O)[C@H](CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)N(C)C1=O
InChI: InChI=1S/C42H53N5O11/c1-23(2)19-30-41(56)47(5)32(21-26-15-17-27(18-16-26)57-42-36(51)35(50)34(49)33(22-48)58-42)38(53)44-29-14-10-9-13-28(29)37(52)43-24(3)40(55)46(4)31(39(54)45-30)20-25-11-7-6-8-12-25/h6-18,23-24,30-36,42,48-51H,19-22H2,1-5H3,(H,43,52)(H,44,53)(H,45,54)/t24-,30-,31-,32-,33+,34+,35-,36+,42+/m0/s1
InChIKey: HGCDDJBOTFSYBL-HEZYXVPISA-N
Reference
PubChem CID: 44234959
LOTUS: LTS0070585
SuperNatural Ⅲ: SN0124660-01
NPASS: NPC311357
{NPAtlas: NPA000712
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Isaria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 803.9100000000004
TPSA？: 227.3
MolLogP？: 0.6060000000000048
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | GI50 | 49800.0 | nM | 10.1021/np900205m |
| Homo sapiens | MCF7 | GI50 | 18700.0 | nM | 10.1021/np900205m |