Zelkovamycin E
AlkaPlorer ID: AK327950
Synonym: None
IUPAC Name: (4S,7S,13R,16Z,22R)-7-acetyl-16-ethylidene-4-[(4-methoxy-1H-indol-3-yl)methyl]-7,13,18,22-tetramethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
Structure
SMILES: C/C=C1\NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@](C)(C(C)=O)NC(=O)[C@H](CC2=CNC3=CC=CC(OC)=C23)NC(=O)C2=CSC(=N2)[C@@H](C)NC(=O)CN(C)C1=O
InChI: InChI=1S/C35H43N9O9S/c1-8-21-33(51)44(6)15-27(47)39-18(3)32-42-24(16-54-32)30(49)41-23(12-20-13-36-22-10-9-11-25(53-7)28(20)22)31(50)43-35(5,19(4)45)34(52)37-14-26(46)38-17(2)29(48)40-21/h8-11,13,16-18,23,36H,12,14-15H2,1-7H3,(H,37,52)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,43,50)/b21-8-/t17-,18-,23+,35+/m1/s1
InChIKey: JXUQPNLBWOOGRB-HAIQEQOSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kitasatospora sp. | Kitasatospora | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 765.8499999999999
TPSA？: 249.89
MolLogP？: -0.2718999999999913
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepacivirus hominis | Hepatitis C virus | EC50 | 2200.0 | nM | 10.1021/acs.jnatprod.2c00174 |
| Homo sapiens | Huh-7.5 | CC50 | 36500.0 | nM | 10.1021/acs.jnatprod.2c00174 |
| None | ADMET | Ratio CC50/EC50 | 16.6 | None | 10.1021/acs.jnatprod.2c00174 |