Dinghupeptin B
AlkaPlorer ID: AK040290
Synonym: None
IUPAC Name: (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(2-hydroxyethylamino)-3-oxopropyl]-5-[(4-hydroxyphenyl)methyl]-21-methoxy-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](OC)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/C49H67N9O14/c1-7-27(2)42(63)53-33(17-20-38(50)61)44(65)56-41-29(4)72-49(70)28(3)52-45(66)36(25-31-13-15-32(60)16-14-31)57(5)48(69)37(26-30-11-9-8-10-12-30)58-40(71-6)22-19-35(47(58)68)55-43(64)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,55,64)(H,56,65)/b27-7+/t28-,29+,33-,34-,35-,36-,37-,40+,41-/m0/s1
InChIKey: NFCQEJKKOQOJJM-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？: 356.2300000000001
MolLogP？: 4.569270000000009
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 | 1100.0 | nM | 10.1021/acs.jnatprod.7b01009 |
| Bos taurus | Alpha-chymotrypsin | Inhibition | nan | % | 10.1021/acs.jnatprod.7b01009 |
| Bos taurus | Alpha-chymotrypsin | Ki | 630.0 | 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 |