Dinghupeptin A
AlkaPlorer ID: AK049173
Synonym: None
IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-4,8,11-trimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(E)-2-methylbut-2-enoyl]amino]pentanediamide
Structure
SMILES: C/C=C(\C)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H]1C(O)=N[C@@H](CCC(O)=NCCO)C(O)=N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(O)=N[C@@H](C)C(=O)O[C@@H]1C
InChI: InChI=1S/C48H65N9O14/c1-6-26(2)41(63)52-32(16-19-37(49)60)43(65)55-40-28(4)71-48(70)27(3)51-44(66)35(24-30-12-14-31(59)15-13-30)56(5)47(69)36(25-29-10-8-7-9-11-29)57-39(62)21-18-34(46(57)68)54-42(64)33(53-45(40)67)17-20-38(61)50-22-23-58/h6-15,27-28,32-36,39-40,58-59,62H,16-25H2,1-5H3,(H2,49,60)(H,50,61)(H,51,66)(H,52,63)(H,53,67)(H,54,64)(H,55,65)/b26-6+/t27-,28+,32-,33-,34-,35-,36-,39+,40-/m0/s1
InChIKey: QWIPLKRRZPLLFU-VHRUOTHWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 992.097
TPSA？: 367.2300000000001
MolLogP？: 3.9151700000000087
Number of H-Donors: 11
Number of H-Acceptors: 14
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | IC50 | 2100.0 | nM | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | A549 | Activity | nan | None | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | A549 | GI | 30.0 | % | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | HeLa | Activity | nan | None | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | HeLa | GI | 30.0 | % | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/acs.jnatprod.7b01009 |
| Homo sapiens | MCF7 | GI | 30.0 | % | 10.1021/acs.jnatprod.7b01009 |
| Sus scrofa | Pancreatic elastase | Inhibition | nan | % | 10.1021/acs.jnatprod.7b01009 |
| Sus scrofa | Trypsin | Inhibition | nan | % | 10.1021/acs.jnatprod.7b01009 |