L-692289
AlkaPlorer ID: AK050298
Synonym: None
IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Structure
SMILES: CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)CC2=CC=C(O)C=C2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChI: InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey: ZDGSWUBIMMFISL-IQTRWBIESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pneumocystis carinii | Pneumocystis | Pneumocystaceae | Pneumocystales | Pneumocystomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1033.231
TPSA？: 370.82
MolLogP？: -2.150599999999996
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Beta-1,3-glucan synthase | IC50 | 70.0 | nM | 10.1016/0960-894X(95)00407-K |
| Candida albicans | Candida albicans | MFC | 0.25 | ug ml-1 | 10.1016/0960-894X(95)00407-K |
| Candida parapsilosis | Candida parapsilosis | MFC | 2.0 | ug ml-1 | 10.1016/0960-894X(95)00407-K |
| None | Unchecked | ED99.9 | 6.0 | mg kg-1 | 10.1016/0960-894X(95)00407-K |