2-[(4E,7E,10E,13E,16E,19E,22E)-5,8,11,14,17,20,23-heptahydroxy-3-(1-hydroxyethyl)-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytridecan-2-yl)-12,18-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-15-yl]acetic acid
AlkaPlorer ID: AK159637
Synonym: None
IUPAC Name: 2-[(3R,6R,9R,12S,15R,18R,21S)-3-[(1R)-1-hydroxyethyl]-6,9,21-tris(hydroxymethyl)-25-(2-hydroxytridecan-2-yl)-12,18-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
Structure
SMILES: CCCCCCCCCCCC(C)(O)C1CC(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1
InChI: InChI=1S/C39H67N7O16/c1-6-7-8-9-10-11-12-13-14-15-39(5,61)28-17-29(51)42-25(18-47)35(57)41-21(2)32(54)43-24(16-30(52)53)34(56)40-22(3)33(55)44-26(19-48)36(58)45-27(20-49)37(59)46-31(23(4)50)38(60)62-28/h21-28,31,47-50,61H,6-20H2,1-5H3,(H,40,56)(H,41,57)(H,42,51)(H,43,54)(H,44,55)(H,45,58)(H,46,59)(H,52,53)/t21-,22+,23-,24-,25+,26-,27-,28?,31-,39?/m1/s1
InChIKey: HTSFSNPTFMZMSQ-HKTHWUBPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phaeosphaeria sp. | Phaeosphaeria | Phaeosphaeriaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 889.9980000000002
TPSA？: 368.44999999999993
MolLogP？: -3.7604000000000073
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus fumigatus | MEC | 8.0 | ug ml-1 | 10.1021/np300704s |
| Aspergillus fumigatus | Aspergillus fumigatus | MIC | 16.0 | ug.mL-1 | 10.1021/np300704s |
| Aspergillus fumigatus | Aspergillus fumigatus | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np300704s |
| Candida albicans | Candida albicans | GI | nan | None | 10.1021/np300704s |
| Candida albicans | Candida albicans | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Candida albicans | Candida albicans | MIC80 | 16.0 | ug.mL-1 | 10.1021/np300704s |
| Candida parapsilosis | Candida parapsilosis | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Candida parapsilosis | Candida parapsilosis | MIC80 | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Candida tropicalis | Candida tropicalis | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Clavispora lusitaniae | Clavispora lusitaniae | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/np300704s |
| Nakaseomyces glabratus | Nakaseomyces glabratus | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Pichia kudriavzevii | Pichia kudriavzevii | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Pichia kudriavzevii | Pichia kudriavzevii | MIC80 | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 32.0 | ug.mL-1 | 10.1021/np300704s |
| Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC | 4.0 | ug.mL-1 | 10.1021/np300704s |