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
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
aureofungin
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)23-21-38/h5-18,20-23,35-37,40-47,49-50,52-56,58,61-68,70,72-73,76H,19,24-34,60H2,1-4H3,(H,74,75)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t35?,36?,37-,40?,41?,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1
FORMULA
C59H86N2O19 (aureofungin A) + C57H85NO19 (aureofungin B)
Common name
aureofungin
IUPAC name
Molecular weight
1129.332
clogP
-2.442
clogS
0.499
HBond Acceptor
19
HBond Donor
15
Total Polar Surface Area
368.94
Number of Rings
4
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00049 | N-methylaniline |
|
CNc1ccccc1 | 0.0076 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00096 | 3-hydroxypropanal |
|
C(C=O)CO | 0.0010 |
| FDBF00406 | (2R)-butan-2-ol |
|
CCC(C)O | 0.0055 |
| FDBF00795 | pentan-1-ol |
|
OCCCCC | 0.0038 |
| FDBF01007 | benzaldehyde |
|
c1(ccccc1)C=O | 0.0086 |
| FDBF06710 | 4-(methylamino)benzaldehyde |
|
N(C)c1ccc(cc1)C=O | 0.0003 |
| FDBF06716 | (R)-hexan-2-ol |
|
C(C)CC[C@@H](C)O | 0.0003 |
| FDBF06718 | (S)-3-hydroxy-1-phenylbutan-1-one |
|
C[C@@H](CC(=O)c1ccccc1)O | 0.0003 |
