UNPD44711
AlkaPlorer ID: AK542841
Synonym: None
IUPAC Name: (2R,3S)-N-[(Z,5R,6R,7S)-7-[(4S,6Z,9S,10R)-10,16-dihydroxy-14-methoxy-9-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-4-yl]-6-hydroxy-5-methyloct-2-enyl]-3-hydroxy-2-methylhexanamide
Structure
SMILES: CCC[C@H](O)[C@@H](C)C(O)=NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C/C=C\C[C@H](C)[C@H](O)CC2=CC(OC)=CC(O)=C2C(=O)O1
InChI: InChI=1S/C33H51NO8/c1-7-12-26(35)22(4)32(39)34-16-11-10-14-21(3)31(38)23(5)29-15-9-8-13-20(2)27(36)18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27+,29-,31+/m0/s1
InChIKey: UXPPKIOUXFFKDI-QGMVIAOPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Byssovorax cruenta | Byssovorax | Polyangiaceae | Polyangiales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 589.7700000000003
TPSA？: 149.04
MolLogP？: 5.148700000000007
Number of H-Donors: 5
Number of H-Acceptors: 8
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | IC50 | 0.0004 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | A549 | IC50 | 0.0004 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | K562 | IC50 | 0.0006 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | KB 3-1 | IC50 | 0.0003 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | KB-V1 | IC50 | 0.0006 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | SK-OV-3 | IC50 | 0.001 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Homo sapiens | U-937 | IC50 | 0.0001 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| Mus musculus | L929 | IC50 | 0.0012 | ug.mL-1 | 10.1016/j.ejmech.2020.112779 |
| None | Unchecked | IC50 | 15.0 | nM | 10.1016/j.ejmech.2020.112779 |