N-[(1E,4R,5R,9S,10S)-11-[(10R,11R,16R,20R,21R)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1²,⁵.1⁶,⁹]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoun
AlkaPlorer ID: AK322570
Synonym: None
IUPAC Name: N-[(E)-11-[(13E,24E)-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
Structure
SMILES: COC(CC1OC(=O)CC(O)C/C=C/C(=O)C(C)C(OC)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)/C=C/CCC1C)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC
InChI: InChI=1S/C44H60N4O12/c1-27-13-9-10-17-40-45-33(24-57-40)43-47-34(25-59-43)44-46-32(23-58-44)42(56-8)30(4)35(51)15-11-14-31(50)21-41(53)60-39(27)22-38(55-7)28(2)18-19-36(52)29(3)37(54-6)16-12-20-48(5)26-49/h10-12,15,17,20,23-31,37-39,42,50H,9,13-14,16,18-19,21-22H2,1-8H3/b15-11+,17-10+,20-12+
InChIKey: PHNAXDMXCYGYGB-BVXXYHMNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chondrosia corticata | Chondrosia | Chondrillidae | Chondrillida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 836.9799999999998
TPSA？: 206.76
MolLogP？: 6.963100000000008
Number of H-Donors: 1
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus fumigatus | MIC | 450.0 | nM | 10.1016/j.bmcl.2011.04.069 |
| Aspergillus niger | Aspergillus niger | IZ | 21.0 | mm | 10.1021/np040124f |
| Bacillus subtilis | Bacillus subtilis | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |
| Candida albicans | Candida albicans | IZ | 18.0 | mm | 10.1021/np040124f |
| Candida albicans | Candida albicans | MIC | 230.0 | nM | 10.1016/j.bmcl.2011.04.069 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |
| Homo sapiens | K562 | LC50 | 0.19 | ug.mL-1 | 10.1021/np040124f |
| Proteus vulgaris | Proteus vulgaris | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |
| Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC | 910.0 | nM | 10.1016/j.bmcl.2011.04.069 |
| Trichophyton rubrum | Trichophyton rubrum | MIC | 480.0 | nM | 10.1016/j.bmcl.2011.04.069 |
| None | Unchecked | Activity | 90.0 | % | 10.1016/j.bmcl.2011.04.069 |
| None | Unchecked | Activity | nan | None | 10.1016/j.bmcl.2011.04.069 |