Pneumocandin A0; 5-Demethyl, 10,11-dideoxy
AlkaPlorer ID: AK310790
Synonym: Pneumocandin B2
IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,25-dihydroxy-15-(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)NC1CCCNC(=O)C2C(O)CCN2C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)C2=CC=C(O)C=C2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC1=O
InChI: InChI=1S/C50H80N8O15/c1-5-27(2)23-28(3)13-10-8-6-7-9-11-15-38(65)53-33-14-12-21-52-48(71)42-35(62)20-22-57(42)50(73)40(36(63)25-37(51)64)55-47(70)41(44(67)43(66)30-16-18-31(60)19-17-30)56-46(69)34-24-32(61)26-58(34)49(72)39(29(4)59)54-45(33)68/h16-19,27-29,32-36,39-44,59-63,66-67H,5-15,20-26H2,1-4H3,(H2,51,64)(H,52,71)(H,53,65)(H,54,68)(H,55,70)(H,56,69)
InChIKey: CAUDURDUCQQHDE-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Glarea lozoyensis | Glarea | Helotiaceae | Helotiales | Leotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 1033.231
TPSA？: 370.82
MolLogP？: -1.6304999999999956
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|