None
AlkaPlorer ID: AK324453
Synonym: None
IUPAC Name: (2S,5S,8S,11S,14S,17S,20S,22R,23R)-5-[(E)-but-2-enyl]-8-[[1-[(3S)-3,4-dihydroxy-2-methylbutan-2-yl]indol-3-yl]methyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
Structure
SMILES: C/C=C/C[C@@H]1N=C(O)[C@H](CC(C)C)N2C(=O)[C@H](C[C@@H](C)[C@H]2O)N(C)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(O)C([N+](=O)[O-])=C2)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CN(C(C)(C)[C@H](O)CO)C3=CC=CC=C23)N=C1O
InChI: InChI=1S/C54H77N9O13/c1-12-13-17-36-46(67)58-38(26-34-27-61(54(8,9)45(66)28-64)39-18-15-14-16-35(34)39)52(73)59(10)41(21-29(2)3)48(69)57-37(24-33-19-20-44(65)40(25-33)63(75)76)47(68)55-32(7)51(72)60(11)43-23-31(6)50(71)62(53(43)74)42(22-30(4)5)49(70)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64-66,71H,17,21-24,26,28H2,1-11H3,(H,55,68)(H,56,70)(H,57,69)(H,58,67)/b13-12+/t31-,32+,36+,37+,38+,41+,42+,43+,45-,50-/m1/s1
InChIKey: WXBUPQKGSIPZCL-GXETYBQQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1060.2599999999998
TPSA？: 320.28000000000003
MolLogP？: 5.73030000000001
Number of H-Donors: 8
Number of H-Acceptors: 14
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | IC50 | 100000.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | ATP-dependent Clp protease ATP-binding subunit ClpC1 | Kd | 280.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | ATP-dependent Clp protease ATP-binding subunit ClpC1 | Kd | 300.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MBC | 0.58 | uM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MBC | 10.0 | uM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 100.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 4000.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| Mycobacteroides abscessus | Mycobacteroides abscessus | MIC | 540.0 | nM | 10.1021/acs.jnatprod.9b01095 |
| None | Unchecked | Selectivity Index | 1000.0 | None | 10.1021/acs.jnatprod.9b01095 |