Structural Complex
Chemical ID: 4N4
IUPAC Name: (2R)-3-[3,4-bis(oxidanyl)phenyl]-2-[(E)-3-[2-[(E)-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/c1ccccc1/C=C/c1ccccc1)OCCc1ccccc1
InChI: InChI=1S/C25H22O2/c26-25(27-20-19-22-11-5-2-6-12-22)18-17-24-14-8-7-13-23(24)16-15-21-9-3-1-4-10-21/h1-18H,19-20H2/b16-15+,18-17+
InChI Key: LBBWYOPPODOZTL-GKIXDJALSA-N
Physiochemical Descriptor:
Formula: C26 H22 O10
Molecular weight: 494.447
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 7
Rotatable Bonds: 14
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[2-[(~{E})-2-[3,4-bis(oxidanyl)phenyl]ethenyl]-3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
InChIKey InChI 1.03 YMGFTDKNIWPMGF-UCPJVGPRSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c2ccc(O)c(O)c2/C=C/c3ccc(O)c(O)c3
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c(O)c2C=Cc3ccc(O)c(O)c3
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c(c2/C=C/c3ccc(c(c3)O)O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c(c2C=Cc3ccc(c(c3)O)O)O)O)O)O
Chemical Database Mapping
Database Reference ID
DrugBank DB15246
ChEMBL CHEMBL457077
PubChem 5281793
ChEBI CHEBI:9017
SureChEMBL 19235589,29349528,29461993,30417674
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