Oscillapeptin A; 72-Demethoxy
AlkaPlorer ID: AK308768
Synonym: Oscillapeptin E
IUPAC Name: [3-[[1-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Structure
SMILES: CCC(C)C1N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(C(C)CC)N2C(=O)C(CCC2O)N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)C(N=C(O)C(CCC2=CC=C(O)C=C2)N=C(O)C(COS(=O)(=O)O)OC)C(C)OC1=O
InChI: InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)
InChIKey: IPSPUQFSLMOERD-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Oscillatoria | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| Planktothrix sp. | Planktothrix | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1138.304
TPSA？: 363.39
MolLogP？: 5.539700000000006
Number of H-Donors: 9
Number of H-Acceptors: 16
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|