Structural Complex
Chemical ID: A1ES6
IUPAC Name: (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-[(~{E})-3-[2-[3,4-bis(oxidanyl)phenyl]-7-oxidanyl-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/c1cccc2oc(-c3ccccc3)cc12)OCCc1ccccc1
InChI: InChI=1S/C25H20O3/c26-25(27-17-16-19-8-3-1-4-9-19)15-14-20-12-7-13-23-22(20)18-24(28-23)21-10-5-2-6-11-21/h1-15,18H,16-17H2/b15-14+
InChI Key: WSAYEBURTZFWEW-CCEZHUSRSA-N
Physiochemical Descriptor:
Formula: C26 H20 O10
Molecular weight: 492.431
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 6
Rotatable Bonds: 12
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-[3,4-bis(oxidanyl)phenyl]-7-oxidanyl-1-benzofuran-4-yl]prop-2-enoyl]oxy-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1
InChIKey InChI 1.06 GCJWPRRNLSHTRY-VURDRKPISA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c3oc(cc23)c4ccc(O)c(O)c4
SMILES CACTVS 3.385 OC(=O)[CH](Cc1ccc(O)c(O)c1)OC(=O)C=Cc2ccc(O)c3oc(cc23)c4ccc(O)c(O)c4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(c3c2cc(o3)c4ccc(c(c4)O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1CC(C(=O)O)OC(=O)C=Cc2ccc(c3c2cc(o3)c4ccc(c(c4)O)O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 13991590
ChEBI 140104
ZINC ZINC000014690026
SureChEMBL SCHEMBL19236216
HMDB HMDB0303929
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