Somamide B
AlkaPlorer ID: AK007400
Synonym: None
IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)pentanediamide
Structure
SMILES: C/C=C1\N=C(O)[C@@H](N=C(O)[C@H](CCC(=N)O)N=C(O)CCC)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)N=C1O
InChI: InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1
InChIKey: QNGONASSDVVIFN-UAMDCIPZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lyngbya majuscula | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| None | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 919.046
TPSA？: 314.41
MolLogP？: 5.191370000000005
Number of H-Donors: 9
Number of H-Acceptors: 12
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Sus scrofa | Pancreatic elastase | IC50 | 4200.0 | nM | 10.1021/np8002172 |
| None | Unchecked | Activity | nan | None | 10.1021/np0702436 |
| None | Unchecked | IC50 | 9.5 | nM | 10.1021/np0702436 |
| None | Unchecked | IC50 | 9.5 | nM | 10.1021/np8002172 |
| None | Unchecked | IC50 | 4200.0 | nM | 10.1021/np0702436 |
| None | Unchecked | IC50 | 30000.0 | nM | 10.1021/np8002172 |