Common name
aureofungin
Formula
C59H86N2O19 (aureofungin A) + C57H85NO19 (aureofungin B)
CAS
8065-41-6 (aureofungin A is 63278-45-5, aureofungin B is 63278-44-4)
IUPAC name
SMILES
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC2C(C(CC(CC(CC(CC(CC(CC(CC(CC(=O)OC1C(C)CCC(CC(=O)c1ccc(cc1)NC)O)O)O)O)O)O)O)(O)O2)O)C(=O)O)OC1[C@H]([C@H]([C@@H]([C@@H](C)O1)O)N)O
INCHI
InChI=1S/C59H88N2O19/c1-35-17-15-13-11-9-7-5-6-8-10-12-14-16-18-47(78-58-55(73)53(60)54(72)37(3)77-58)32-50-52(57(74)75)49(70)34-59(76,80-50)33-46(68)29-44(66)27-42(64)25-41(63)26-43(65)28-45(67)31-51(71)79-56(35)36(2)19-24-40(62)30-48(69)38-20-22-39(61-4
Physicochemical Properties
Molecular weight:
Molar refractivity:
Num. bonds:
Num. double bonds:
Num. triple bonds:
Num. heavy atoms:
Num. nitrogen atom:
Num. oxygen atoms:
Num. sulphur atoms :
Num. P atoms:
Num. halogen atoms:
Num. H-bond acc:
Num. H-bond donors:
Complexity of system:
Lipophilicity
ALogP:
MLogP:
XLogP:
Water Solubility
CLogS:
Geometric
PPSA-1:
PNSA-1:
RPCS:
RNCS:
THSA:
TPSA:
RHSA:
RPSA:
Electrostatic
RPCG:
RNCG:
Flexibility
Num. Rot. bonds: 11
Frac. of Rot. bonds:
AgroPAD
Photostability
Num. arom. bonds:
Num. arom. atoms:
Num. arom. rings:
Num. rings:
Topological
topoRadius:
topoDiameter:
TopoPSA:
Fungicide-likeness scores
The higher the score, the better the fungicide-likeness
RDL:
QEF:
Gau:
