Structural Complex
Chemical ID: A1ETS
IUPAC Name: Liquiritin apioside
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C[C@@H](c2ccc(O[C@@H]3OCCC[C@H]3O[C@H]3CCCO3)cc2)Oc2ccccc21
InChI: InChI=1S/C24H26O6/c25-19-15-22(29-20-6-2-1-5-18(19)20)16-9-11-17(12-10-16)28-24-21(7-3-14-27-24)30-23-8-4-13-26-23/h1-2,5-6,9-12,21-24H,3-4,7-8,13-15H2/t21-,22+,23+,24+/m1/s1
InChI Key: GQVCFNMASUNJPV-SBFWRKJZSA-N
Physiochemical Descriptor:
Formula: C26 H30 O13
Molecular weight: 550.509
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 7
Rotatable Bonds: 14
Heavy Atoms: 39
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{R})-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxyphenyl]-7-oxidanyl-2,3-dihydrochromen-4-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1
InChIKey InChI 1.06 FTVKHUHJWDMWIR-DWMQJYMWSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]3CC(=O)c4ccc(O)cc4O3)[C@H](O[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@@H]1O
SMILES CACTVS 3.385 OC[CH]1O[CH](Oc2ccc(cc2)[CH]3CC(=O)c4ccc(O)cc4O3)[CH](O[CH]5OC[C](O)(CO)[CH]5O)[CH](O)[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
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