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Monodeschloroenduracidin B
FEATURES
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NAMES
  • monodeschloroenduracidin B
SMILES
CCC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC2CNC(=N)N2)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N[C@@H](c2ccc(O)c(Cl)c2)C(=O)NCC(=O)N[C@@H](CC2CNC(=N)N2)C(=O)N[C@H](C)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)O[C@@H]1C
InChI
InChI=1S/C108H141ClN26O31/c1-7-52(2)16-12-10-8-9-11-13-19-78(145)121-75(47-80(147)148)95(154)129-83-56(6)166-105(164)89(61-28-39-69(143)40-29-61)135-90(149)53(3)118-93(152)73(45-63-48-116-106(111)119-63)122-79(146)50-115-97(156)88(62-30-41-77(144)70(109)44-62)131-96(155)76(51-136)126-102(161)84(57-20-31-65(139)32-21-57)130-94(153)74(46-64-49-117-107(112)120-64)125-91(150)72(18-15-43-114-108(113)165)123-98(157)81(54(4)137)128-103(162)86(59-24-35-67(141)36-25-59)134-104(163)87(60-26-37-68(142)38-27-60)132-99(158)82(55(5)138)127-92(151)71(17-14-42-110)124-101(160)85(133-100(83)159)58-22-33-66(140)34-23-58/h9,11,13,19-41,44,52-56,63-64,71-76,81-89,136-144H,7-8,10,12,14-18,42-43,45-51,110H2,1-6H3,(H,115,156)(H,118,152)(H,121,145)(H,122,146)(H,123,157)(H,124,160)(H,125,150)(H,126,161)(H,127,151)(H,128,162)(H,129,154)(H,130,153)(H,131,155)(H,132,158)(H,133,159)(H,134,163)(H,135,149)(H,147,148)(H3,111,116,119)(H3,112,117,120)(H3,113,114,165)/b11-9+,19-13-/t52?,53-,54+,55-,56-,63?,64?,71-,72+,73+,74?,75+,76-,81+,82-,83+,84+,85-,86-,87+,88+,89+/m1/s1
MOLECULAR FORMULA
C108H141ClN26O31
CROSS REFERENCES
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Monodeschloroenduracidin B

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 2332.99
AlogP -4.14
HBond donors 38
HBond acceptors 57
Atoms 307
Contains toxicophore Yes
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by Monodeschloroenduracidin B.