Anabaenopeptin 915
AlkaPlorer ID: AK002806
Synonym: None
IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C(O)[C@H](C(C)C)N=C(O)[C@H](N=C(O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)O)CCCCN=C1O
InChI: InChI=1S/C48H65N7O11/c1-6-29(4)41-44(61)49-26-8-7-9-36(51-48(66)52-38(47(64)65)27-32-14-22-35(58)23-15-32)42(59)53-40(28(2)3)45(62)50-37(24-16-30-10-18-33(56)19-11-30)46(63)55(5)39(43(60)54-41)25-17-31-12-20-34(57)21-13-31/h10-15,18-23,28-29,36-41,56-58H,6-9,16-17,24-27H2,1-5H3,(H,49,61)(H,50,62)(H,53,59)(H,54,60)(H,64,65)(H2,51,52,66)/t29-,36+,37-,38-,39-,40-,41-/m0/s1
InChIKey: KWDLKNNQGMAHJR-HBWVXJRASA-N
Reference
PubChem CID: 25209871
LOTUS: LTS0172078
SuperNatural Ⅲ: SN0197072-02
NPASS: NPC290755
{NPAtlas: NPA006610
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Planktothrix agardhii | Planktothrix | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 916.086
TPSA？: 293.28
MolLogP？: 6.581700000000005
Number of H-Donors: 10
Number of H-Acceptors: 10
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | IC50 | 0.12 | ug.mL-1 | 10.1021/np800557m |
| None | Unchecked | Activity | nan | None | 10.1021/np800557m |