BioLiP

PDB

BioLiP

PDB CCD ID:

ZH7

Number of entries in BioLiP:

Chemical formula:

C58 H96 O21

InChI:

InChI=1S/C58H96O21/c1-29-17-16-18-40(59)43(69-13)25-45(76-55(65)33(5)23-31(3)21-30(2)22-32(4)41(20-19-29)77-56-51(63)50(62)52(71-15)37(9)74-56)53(64)58(67)35(7)48(60)34(6)42(79-58)24-39(28-68-12)75-47-27-57(11,66)54(38(10)73-47)78-46-26-44(70-14)49(61)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1

InChIKey:

WILMROCKORZEMQ-AIUMZUNXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1C=C(C=C(C=C(C(=O)OC(CC(C(CCC=C(C=CC1OC2C(C(C(C(O2)C)OC)O)O)C)O)OC)C(C3(C(C(C(C(O3)CC(COC)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)OC)(C)O)C)O)C)O)O)C)C)C
CACTVS 3.385	COC[C@@H](C[C@H]1O[C@](O)([C@H](C)[C@@H](O)[C@H]1C)[C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(C)\C=C(/C)C(=O)O2)O[C@H]4C[C@](C)(O)[C@@H](O[C@H]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@H](C)O4
ACDLabs 12.01	OC(C1CC(OC)C(O)CCC=C(C)C=CC(OC2OC(C)C(OC)C(O)C2O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O1)C1(O)OC(CC(COC)OC2CC(C)(O)C(OC3CC(OC)C(O)C(C)O3)C(C)O2)C(C)C(O)C1C
CACTVS 3.385	COC[CH](C[CH]1O[C](O)([CH](C)[CH](O)[CH]1C)[CH](O)[CH]2C[CH](OC)[CH](O)CCC=C(C)C=C[CH](O[CH]3O[CH](C)[CH](OC)[CH](O)[CH]3O)[CH](C)C=C(C)C=C(C)C=C(C)C(=O)O2)O[CH]4C[C](C)(O)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)[CH](C)O4
OpenEye OEToolkits 2.0.7	C[C@@H]1/C=C(/C=C(/C=C(/C(=O)O[C@@H](C[C@@H]([C@H](CC/C=C(/C=C/[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)OC)O)O)\C)O)OC)[C@H]([C@]3([C@@H]([C@H]([C@H]([C@H](O3)C[C@H](COC)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)OC)(C)O)C)O)C)O)O)\C)\C)\C

Name:

(3~{E},5~{E},7~{E},9~{R},10~{R},11~{E},13~{E},17~{S},18~{S},20~{S})-18-methoxy-20-[(~{R})-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(2~{R})-3-methoxy-2-[(2~{R},4~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{R},6~{R})-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-propyl]-3,5-dimethyl-2,4-bis(oxidanyl)oxan-2-yl]-oxidanyl-methyl]-10-[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-methoxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one;
Apoptolidin A

ChEMBL:

CHEMBL4096158