BioLiP

PDB

BioLiP

PDB CCD ID:

OKA

Number of entries in BioLiP:

Chemical formula:

C44 H68 O13

InChI:

InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

InChIKey:

QNDVLZJODHBUFM-WFXQOWMNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1CC[C]2(CCCCO2)O[CH]1[CH](C)C[CH](O)[CH]3O[CH]4CC[C]5(CC[CH](O5)C=C[CH](C)[CH]6CC(=C[C]7(O[CH](CC[CH]7O)C[C](C)(O)C(O)=O)O6)C)O[CH]4[CH](O)C3=C
OpenEye OEToolkits 1.5.0	C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)\C=C\[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O
OpenEye OEToolkits 1.5.0	CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
CACTVS 3.341	C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@H](O)[C@H]3O[C@@H]4CC[C@@]5(CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O[C@@H](CC[C@H]7O)C[C@@](C)(O)C(O)=O)O6)C)O[C@H]4[C@H](O)C3=C
ACDLabs 10.04	O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)\C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7

Name:

OKADAIC ACID;
9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN

ChEMBL:

CHEMBL280487

DrugBank:

DB02169

ZINC:

ZINC000085601542