Ulleungdin
AlkaPlorer ID: AK323720
Synonym: None
IUPAC Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(5S,8S,14S,20S,23S)-20-(4-aminobutyl)-5-benzyl-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
Structure
SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)NCC(=O)O)[C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CNC1=O
InChI: InChI=1S/C78H101N19O18/c1-5-44(3)68-77(114)87-41-66(104)91-58(32-49-35-81-53-22-14-13-21-52(49)53)72(109)86-39-64(102)89-54(23-15-16-28-79)73(110)94-60(34-61(99)82-38-63(101)90-57(75(112)96-68)30-47-19-11-8-12-20-47)76(113)97-69(45(4)6-2)78(115)95-56(29-46-17-9-7-10-18-46)71(108)85-40-65(103)92-59(33-50-36-80-43-88-50)74(111)93-55(31-48-24-26-51(98)27-25-48)70(107)84-37-62(100)83-42-67(105)106/h7-14,17-22,24-27,35-36,43-45,54-60,68-69,81,98H,5-6,15-16,23,28-34,37-42,79H2,1-4H3,(H,80,88)(H,82,99)(H,83,100)(H,84,107)(H,85,108)(H,86,109)(H,87,114)(H,89,102)(H,90,101)(H,91,104)(H,92,103)(H,93,111)(H,94,110)(H,95,115)(H,96,112)(H,97,113)(H,105,106)/t44-,45-,54-,55-,56-,57-,58-,59-,60-,68-,69-/m0/s1
InChIKey: IKMBHYDVZYDFLO-CUDJSNFSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. KCB13F003 | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1592.7810000000006
TPSA？: 564.5199999999999
MolLogP？: -3.120200000000022
Number of H-Donors: 20
Number of H-Acceptors: 19
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | A549 | Inhibition | 48.4 | % | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | c-Jun N-terminal kinase, JNK | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | Focal adhesion kinase 1 | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | MAP kinase p38 | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | Matrix metalloproteinase-2 | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | Matrix metalloproteinase 9 | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| Homo sapiens | Paxillin | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |
| None | Unchecked | Activity | nan | None | 10.1021/acs.jnatprod.8b00449 |