Pneumocandin D0
AlkaPlorer ID: AK053085
Synonym: None
IUPAC Name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25R,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-15-[(1R)-1-hydroxyethyl]-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)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](O)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/C50H80N8O18/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-36(66)52-30-20-33(63)46(72)56-48(74)40-42(68)34(64)23-58(40)50(76)38(32(62)21-35(51)65)54-47(73)39(43(69)41(67)27-14-16-28(60)17-15-27)55-45(71)31-19-29(61)22-57(31)49(75)37(26(4)59)53-44(30)70/h14-17,24-26,29-34,37-43,46,59-64,67-69,72H,5-13,18-23H2,1-4H3,(H2,51,65)(H,52,66)(H,53,70)(H,54,73)(H,55,71)(H,56,74)/t24?,25?,26-,29-,30-,31+,32-,33-,34+,37+,38+,39+,40+,41+,42+,43+,46-/m1/s1
InChIKey: QDHVQAJPCGRBRI-KUHHGTECSA-N
Reference
Pneumocandin DO, a new antifungal agent and potent inhibitor of Pneumocystis carinii.
PubChem CID: 10102658
LOTUS: LTS0112397
{NPAtlas: NPA003492
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pneumocystis carinii | Pneumocystis | Pneumocystaceae | Pneumocystales | Pneumocystomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1081.2280000000003
TPSA？: 449.95000000000016
MolLogP？: 0.8809700000000105
Number of H-Donors: 17
Number of H-Acceptors: 18
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|