23-(6-Methyl)heptanoic acid demalonylazalomycin F4a ester
AlkaPlorer ID: AK020142
Synonym: 'F4a ester', '23-(6-methyl)heptanoic acid demalonylazalomycin F4a ester'
IUPAC Name: [(1R,3S,5R,7R,9S,10E,12E,14R,15S,18E,20E,22S,23S,25S,26S,27R,30S,31S,33R,34S,35R)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-15-[(E,2S)-10-[(N'-methylcarbamimidoyl)amino]dec-6-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl] 6-methylheptanoate
Structure
SMILES: CN=C(N)NCCC/C=C/CCC[C@H](C)[C@@H]1OC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@@H](OC(=O)CCCCC(C)C)C[C@H](O)C[C@@H](O)C[C@H](O)/C(C)=C/C=C/[C@H]1C)C[C@@H](O)[C@@H]2O
InChI: InChI=1S/C61H107N3O15/c1-38(2)21-16-17-27-56(73)77-48-32-46(65)31-47(66)33-51(68)39(3)23-19-25-43(7)57(42(6)22-15-13-11-12-14-18-30-64-60(62)63-10)78-59(75)44(8)26-20-24-40(4)52(69)36-53(70)45(9)50(67)29-28-41(5)55(72)37-61(76)58(74)54(71)35-49(34-48)79-61/h11-12,19-20,23-26,38,40-43,45-55,57-58,65-72,74,76H,13-18,21-22,27-37H2,1-10H3,(H3,62,63,64)/b12-11+,24-20+,25-19+,39-23+,44-26+/t40-,41-,42-,43+,45-,46+,47+,48-,49-,50+,51-,52-,53-,54+,55-,57-,58-,61+/m0/s1
InChIKey: FAMPEBFAKCFKOL-JANIACPBSA-N
Reference
Phytochemical evaluation of Helleborus Species Growing in Northern Italy
PubChem CID: 163066742
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 1122.533
TPSA？: 314.54
MolLogP？: 6.112700000000011
Number of H-Donors: 12
Number of H-Acceptors: 16
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | MIC | 0.2 | ug.mL-1 | 10.1016/j.ejmech.2022.114117 |
| Candida albicans | Candida albicans | MIC | 1.65 | ug.mL-1 | 10.1016/j.ejmech.2022.114117 |
| Escherichia coli | Escherichia coli | MIC | 3.13 | ug.mL-1 | 10.1016/j.ejmech.2022.114117 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 0.39 | ug.mL-1 | 10.1016/j.ejmech.2022.114117 |