Dinghupeptin D
AlkaPlorer ID: AK053345
Synonym: None
IUPAC Name: (2S)-N-[(3S,6S,7R,10S,13S,16S,19S,22R)-16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-22-methoxy-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-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)N2[C@H](OC)CC[C@H]2C(O)=N[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/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)43(64)56-41-29(4)72-49(70)28(3)52-45(66)37(26-31-13-15-32(60)16-14-31)57(5)47(68)35(25-30-11-9-8-10-12-30)55-44(65)36-19-22-40(71-6)58(36)48(69)34(54-46(41)67)18-21-39(62)51-23-24-59/h7-16,28-29,33-37,40-41,59-60H,17-26H2,1-6H3,(H2,50,61)(H,51,62)(H,52,66)(H,53,63)(H,54,67)(H,55,65)(H,56,64)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1
InChIKey: HCNWTASKWLYYJZ-TTYFGDPKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1006.124
TPSA？: 356.23
MolLogP？: 4.569270000000008
Number of H-Donors: 10
Number of H-Acceptors: 14
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Alpha-chymotrypsin | IC50 | 23100.0 | 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 |