Pneumocandin A0
AlkaPlorer ID: AK027682
Synonym: None
IUPAC Name: (10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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: CC[C@H](C)C[C@H](C)CCCCCCCCC(O)=N[C@@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(=N)O)N=C(O)[C@H]([C@H](O)[C@@H](O)C2=CC=C(O)C=C2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)N=C1O
InChI: InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25-,26+,27-,28+,31+,32+,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
InChIKey: DFQUSLQYURJBIT-GNDCHVOXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cryptosporiopsis sp. | Cryptosporiopsis | Dermateaceae | Helotiales | Leotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1079.2560000000003
TPSA？: 429.7200000000001
MolLogP？: 2.156170000000009
Number of H-Donors: 16
Number of H-Acceptors: 17
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|