Pneumocandin A0; 10,11-Dideoxy
AlkaPlorer ID: AK310794
Synonym: Pneumocandin A2
IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-(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: CCC(C)CC(C)CCCCCCCCC(O)=NC1CCCN=C(O)C2C(O)C(C)CN2C(=O)C(C(O)CC(=N)O)N=C(O)C(C(O)C(O)C2=CC=C(O)C=C2)N=C(O)C2CC(O)CN2C(=O)C(C(C)O)N=C1O
InChI: InChI=1S/C51H82N8O15/c1-6-27(2)22-28(3)14-11-9-7-8-10-12-16-38(65)54-34-15-13-21-53-49(72)42-43(66)29(4)25-59(42)51(74)40(36(63)24-37(52)64)56-48(71)41(45(68)44(67)31-17-19-32(61)20-18-31)57-47(70)35-23-33(62)26-58(35)50(73)39(30(5)60)55-46(34)69/h17-20,27-30,33-36,39-45,60-63,66-68H,6-16,21-26H2,1-5H3,(H2,52,64)(H,53,72)(H,54,65)(H,55,69)(H,56,71)(H,57,70)
InChIKey: RTMQLLLPNLXDSP-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Glarea lozoyensis | Glarea | Helotiaceae | Helotiales | Leotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1047.2580000000005
TPSA？: 389.2600000000001
MolLogP？: 3.866970000000007
Number of H-Donors: 14
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|