Conoduramine
AlkaPlorer ID: AK153903
Synonym: None
IUPAC Name: methyl (1S,15S,17S,18S)-7-[(1S,12S,14R)-15-ethenyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Structure
SMILES: C=CC1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C(OC)C=C4NC5=C(CCN6C[C@H]7C[C@H](CC)[C@H]6[C@@]5(C(=O)OC)C7)C4=C3)C[C@H]1C2C(=O)OC
InChI: InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-17-30(36(50-4)19-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-25,28,31,35,37,40,44-45H,2,7,13-16,18,20-22H2,1,3-6H3/t23-,24-,25?,28+,31-,35-,37?,40-,43+/m0/s1
InChIKey: MIMKVHBFKSNSQL-XNUNUSLWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 704.9120000000003
TPSA？: 99.89
MolLogP？: 6.344800000000006
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | MIC | 15.0 | ug.mL-1 | 10.1021/np50039a008 |
| Escherichia coli | Escherichia coli | MIC | 110.0 | ug.mL-1 | 10.1021/np50039a008 |
| Homo sapiens | A-431 | ED50 | 3.6 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | Col2 | ED50 | 1.1 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | HT | ED50 | 2.0 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | KB | ED50 | 8.8 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | LNCaP | ED50 | 11.1 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | Lu1 | ED50 | 5.3 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | SK-MEL-2 | ED50 | 1.7 | ug ml-1 | 10.1021/np50113a007 |
| Homo sapiens | ZR-75-1 | ED50 | 1.3 | ug ml-1 | 10.1021/np50113a007 |
| Mus musculus | P388 | ED50 | 2.6 | ug ml-1 | 10.1021/np50113a007 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 400.0 | ug.mL-1 | 10.1021/np50039a008 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 35.0 | ug.mL-1 | 10.1021/np50039a008 |
| None | NON-PROTEIN TARGET | ED50 | 0.6 | ug ml-1 | 10.1021/np50113a007 |
| None | NON-PROTEIN TARGET | ED50 | 0.8 | ug ml-1 | 10.1021/np50113a007 |
| None | NON-PROTEIN TARGET | ED50 | 2.6 | ug ml-1 | 10.1021/np50113a007 |
| None | NON-PROTEIN TARGET | ED50 | 11.7 | ug ml-1 | 10.1021/np50113a007 |
| None | Unchecked | Activity | nan | None | 10.1021/np50113a007 |