Planktocyclin
AlkaPlorer ID: AK066707
Synonym: None
IUPAC Name: (3S,9S,12S,15S,18S,24S)-9-benzyl-18-(2-methylpropyl)-12-(2-methylsulfanylethyl)-3,15-di(propan-2-yl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Structure
SMILES: CSCC[C@@H]1N=C(O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O
InChI: InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29-,32-,33-/m0/s1
InChIKey: ZMRRRONVXWEVSB-ODNAPOIPSA-N
Reference
PubChem CID: 23655167
LOTUS: LTS0119099
SuperNatural Ⅲ: SN0474573-01
NPASS: NPC300315
{NPAtlas: NPA013218
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Planktothrix rubescens | Planktothrix | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 801.0240000000001
TPSA？: 248.44
MolLogP？: 5.883400000000008
Number of H-Donors: 7
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Cathepsin B | IC50 | 500000.0 | nM | 10.1021/np0700873 |
| Homo sapiens | Caspase-8 | IC50 | 93000.0 | nM | 10.1021/np0700873 |
| Homo sapiens | Plasminogen | IC50 | 78000.0 | nM | 10.1021/np0700873 |
| None | Unchecked | IC50 | 104.0 | nM | 10.1021/np0700873 |
| None | Unchecked | IC50 | 10000.0 | nM | 10.1021/np0700873 |