Isopedopeptin A
AlkaPlorer ID: AK327895
Synonym: None
IUPAC Name: 2-[(3S,6S,9R,12S,15S,18E,21S,24S,27S,31R)-21-(2-aminoethyl)-12,27-bis(aminomethyl)-9-benzyl-18-ethylidene-15-[(1R)-1-hydroxyethyl]-6-(2-hydroxypropan-2-yl)-31-(6-methylheptyl)-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-3-yl]acetic acid
Structure
SMILES: C/C=C1/NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)C[C@@H](CCCCCC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CN)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChI: InChI=1S/C53H86N12O15/c1-9-33-44(70)64-42(30(6)66)50(76)63-39(27-56)49(75)61-36(23-31-17-13-11-14-18-31)47(73)65-43(53(7,8)79)51(77)62-37(25-41(68)69)52(78)80-32(19-15-10-12-16-28(2)3)24-40(67)57-38(26-55)48(74)60-35(22-29(4)5)46(72)59-34(20-21-54)45(71)58-33/h9,11,13-14,17-18,28-30,32,34-39,42-43,66,79H,10,12,15-16,19-27,54-56H2,1-8H3,(H,57,67)(H,58,71)(H,59,72)(H,60,74)(H,61,75)(H,62,77)(H,63,76)(H,64,70)(H,65,73)(H,68,69)/b33-9+/t30-,32-,34+,35+,36-,37+,38+,39+,42+,43-/m1/s1
InChIKey: ILWSVBGFFFIKOP-YHXNPFCWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pedobacter cryoconitis | Pedobacter | Sphingobacteriaceae | Sphingobacteriales | Sphingobacteriia | Bacteroidota | None | Bacteria |
Properties Information
Molecule Weight: 1131.34
TPSA？: 444.0199999999999
MolLogP？: -3.01180000000002
Number of H-Donors: 15
Number of H-Acceptors: 17
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|