Herbicolin A; Aglycone
AlkaPlorer ID: AK300202
Synonym: Herbicolin B
IUPAC Name: N-[(E)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide
Structure
SMILES: C/C=C(/NC(=O)CC(O)CCCCCCCCCCC)C(=O)NC1C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N(C)C(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)OC1C
InChI: InChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10+
InChIKey: YFNLBROYERMWJP-FTFSGFEDSA-N
Reference
CAS: 74188-24-2
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Erwinia | Erwiniaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| None | Enterobacter | Enterobacteriaceae | Enterobacterales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1138.3759999999995
TPSA？: 445.09
MolLogP？: -2.55653000000002
Number of H-Donors: 15
Number of H-Acceptors: 16
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|