Tasiamide B
AlkaPlorer ID: AK036426
Synonym: None
IUPAC Name: methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)C[C@H](O)[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@@H](N=C(O)[C@H](C)O)C(C)C
InChI: InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39-,40-,43-/m0/s1
InChIKey: WFMVRFNXMBGKEW-BGGOGDBVSA-N
Reference
PubChem CID: 10931081
LOTUS: LTS0089385
SuperNatural Ⅲ: SN0408888-02
NPASS: NPC122590
{NPAtlas: NPA004748
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Symploca | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 979.186
TPSA？: 302.13
MolLogP？: 4.759470000000008
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Beta-secretase 1 | IC50 | 353.0 | nM | 10.1021/jm301630s |
| Homo sapiens | Cathepsin D | IC50 | 251.0 | nM | 10.1021/jm301630s |
| Homo sapiens | Cathepsin E | IC50 | 37.5 | nM | 10.1021/jm301630s |
| Homo sapiens | KB | IC50 | 800.0 | nM | 10.1021/np030114z |
| None | Unchecked | Ratio IC50 | 6.7 | None | 10.1021/jm301630s |