3-[(3S,6R,9R,12S,18S,21S,24S,28R)-9-(carbamoylmethyl)-3,21-bis(2-hydroxyethyl)-6-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-[(2S)-tetradecan-2-yl]-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-18-yl]propanoic
AlkaPlorer ID: AK159640
Synonym: None
IUPAC Name: 3-[(6R,9R,12S,18S,24S)-9-(2-amino-2-oxoethyl)-6-[(1S)-1-hydroxyethyl]-3,21-bis(2-hydroxyethyl)-12-(hydroxymethyl)-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-28-tetradecan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-18-yl]propanoic acid
Structure
SMILES: CCCCCCCCCCCCC(C)C1CC(=O)N[C@@H](C)C(=O)NC(CCO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@H](C)O)C(=O)NC(CCO)C(=O)O1
InChI: InChI=1S/C46H79N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-26(2)34-23-36(61)49-27(3)40(65)51-30(18-20-56)42(67)52-29(16-17-38(63)64)41(66)48-24-37(62)50-33(25-58)44(69)54-32(22-35(47)60)43(68)55-39(28(4)59)45(70)53-31(19-21-57)46(71)72-34/h26-34,39,56-59H,5-25H2,1-4H3,(H2,47,60)(H,48,66)(H,49,61)(H,50,62)(H,51,65)(H,52,67)(H,53,70)(H,54,69)(H,55,68)(H,63,64)/t26?,27-,28-,29-,30?,31?,32+,33-,34?,39+/m0/s1
InChIKey: YCYMGGDRXJWJAS-LXZOVAIASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phaeosphaeria sp. | Phaeosphaeria | Phaeosphaeriaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1030.184
TPSA？: 420.4099999999999
MolLogP？: -3.343200000000016
Number of H-Donors: 14
Number of H-Acceptors: 16
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus fumigatus | MIC100 | 4.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Aspergillus fumigatus | Aspergillus fumigatus | MIC100 | 32.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1016/j.bmc.2008.12.009 |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np300704s |
| Candida albicans | Candida albicans | GI | nan | None | 10.1021/np300704s |
| Candida albicans | Candida albicans | MIC100 | 4.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Candida albicans | Candida albicans | MIC100 | 32.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Candida parapsilosis | Candida parapsilosis | MIC100 | 4.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Candida tropicalis | Candida tropicalis | MIC100 | 32.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Clavispora lusitaniae | Clavispora lusitaniae | MIC100 | 4.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Homo sapiens | HCT-116 | IC50 | 20000.0 | nM | 10.1016/j.bmc.2008.12.009 |
| Homo sapiens | HEL | IC50 | 15500.0 | nM | 10.1016/j.bmc.2008.12.009 |
| Homo sapiens | PC-3 | IC50 | 19000.0 | nM | 10.1016/j.bmc.2008.12.009 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1016/j.bmc.2008.12.009 |
| Mus musculus | Mus musculus | AUC | 2.64 | uM | 10.1016/j.bmc.2008.12.009 |
| Mus musculus | Mus musculus | CL | 6.15 | mL.min-1.kg-1 | 10.1016/j.bmc.2008.12.009 |
| Mus musculus | Mus musculus | T1/2 | 1.8 | hr | 10.1016/j.bmc.2008.12.009 |
| Nakaseomyces glabratus | Nakaseomyces glabratus | MIC100 | 8.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Nakaseomyces glabratus | Nakaseomyces glabratus | MIC80 | 4.0 | ug.mL-1 | 10.1016/j.bmc.2008.12.009 |
| Pichia kudriavzevii | Pichia kudriavzevii | MIC100 | 4.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Staphylococcus aureus | Staphylococcus aureus | MIC100 | 32.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC100 | 2.0 | ug ml-1 | 10.1016/j.bmc.2008.12.009 |
| Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC80 | 1.0 | ug.mL-1 | 10.1016/j.bmc.2008.12.009 |
| None | ADMET | IC50 | 26000.0 | nM | 10.1016/j.bmc.2008.12.009 |