Conodurine
AlkaPlorer ID: AK013841
Synonym: None
IUPAC Name: methyl (1S,15S,17S,18S)-5-[(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(9),5,7-tetraene-1-carboxylate
Structure
SMILES: C=CC1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C(OC)C=CC4=C3NC3=C4CCN4C[C@H]5C[C@H](CC)[C@H]4[C@@]3(C(=O)OC)C5)C[C@H]1C2C(=O)OC
InChI: InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-25,29,31,33,35,40,44-45H,2,7,15-22H2,1,3-6H3/t23-,24-,25?,29+,31-,33-,35?,40-,43+/m0/s1
InChIKey: XWKRFZXQACJRLL-CXFJBOOTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 704.9120000000003
TPSA？: 99.89
MolLogP？: 6.344800000000007
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 | 4.0 | ug.mL-1 | 10.1021/np50039a008 |
| Escherichia coli | Escherichia coli | MIC | 70.0 | ug.mL-1 | 10.1021/np50039a008 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 400.0 | ug.mL-1 | 10.1021/np50039a008 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 50.0 | ug.mL-1 | 10.1021/np50039a008 |