Structural Complex
Chemical ID: RYO
IUPAC Name: bryostatin-1
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C=C1CC2C/C=C/[C@H]3CC(=C)C[C@@H](CC4CCC[C@@H](CCCC(=O)OCC[C@H](C1)O2)O4)O3
InChI: InChI=1S/C27H40O5/c1-19-14-22-8-4-9-23-15-20(2)17-26(32-23)18-24-10-3-6-21(30-24)7-5-11-27(28)29-13-12-25(16-19)31-22/h4,9,21-26H,1-3,5-8,10-18H2/b9-4+/t21-,22-,23-,24+,25+,26-/m0/s1
InChI Key: AUOQFCMNCGQQDP-IPXMJLEZSA-N
Physiochemical Descriptor:
Formula: C47 H68 O17
Molecular weight: 905.033
Hydrogen Bond Acceptor: 17
Hydrogen Bond Donor: 4
Rotatable Bonds: 22
Heavy Atoms: 64
Systematic name
Program Version Descriptor
ACDLabs 12.01 (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1~3,7~.1~11,15~]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(OC)\C=C1\CC2CC3(O)OC(CC(OC(C)=O)C3(C)C)CC(O)CC(=O)OC(CC3C\C(=C/C(=O)OC)C(OC(=O)\C=C\C=C\CCC)C(O)(O3)C(C)(C)C=CC(C1)O2)C(C)O
InChI InChI 1.06 InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1
InChIKey InChI 1.06 MJQUEDHRCUIRLF-TVIXENOKSA-N
SMILES_CANONICAL CACTVS 3.385 CCC/C=C/C=C/C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4CC(/C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C/C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC
SMILES CACTVS 3.385 CCCC=CC=CC(=O)O[CH]1C(C[CH]2C[CH](OC(=O)C[CH](O)C[CH]3C[CH](OC(C)=O)C(C)(C)[C](O)(C[CH]4CC(C[CH](O4)C=CC(C)(C)[C]1(O)O2)=CC(=O)OC)O3)[CH](C)O)=CC(=O)OC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O
SMILES OpenEye OEToolkits 2.0.7 CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O
Chemical Database Mapping
Database Reference ID
DrugBank DB11752
PubChem 5280757
ChEBI 88353
ZINC ZINC000169357315
SureChEMBL SCHEMBL182960
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