Symplocin A
AlkaPlorer ID: AK012403
Synonym: None
IUPAC Name: methyl (2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2R,3R)-2-(dimethylamino)-3-methylpentanoyl]oxy-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Structure
SMILES: CC[C@@H](C)[C@H](C(=O)O[C@@H](C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CC(C)C)[C@H](O)CC(O)=N[C@H](C(O)=NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC)C(C)C)C(C)C)N(C)C
InChI: InChI=1S/C56H86N8O14/c1-13-35(8)48(62(9)10)56(76)78-49(34(6)7)53(73)59-40(27-37-21-23-38(66)24-22-37)50(70)60-41(31-65)51(71)58-39(26-32(2)3)44(67)29-45(68)61-47(33(4)5)52(72)57-30-46(69)63(11)43(28-36-18-15-14-16-19-36)54(74)64-25-17-20-42(64)55(75)77-12/h14-16,18-19,21-24,32-35,39-44,47-49,65-67H,13,17,20,25-31H2,1-12H3,(H,57,72)(H,58,71)(H,59,73)(H,60,70)(H,61,68)/t35-,39+,40+,41+,42+,43-,44-,47+,48-,49-/m1/s1
InChIKey: NDLHEZRABDBDPY-YQLRASQXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Symploca | Microcoleaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 1095.345999999999
TPSA？: 320.1
MolLogP？: 5.414800000000011
Number of H-Donors: 8
Number of H-Acceptors: 15
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cathepsin E | IC50 | 0.3 | nM | 10.1021/np200861n |
| Homo sapiens | HCT-116 | Activity | nan | None | 10.1021/np200861n |