ISDA: 9VTZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ETR

IUPAC Name: Liquiritin

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H](c2ccc(O[C@H]3CCCCO3)cc2)Oc2ccccc21

InChI: InChI=1S/C20H20O4/c21-17-13-19(24-18-6-2-1-5-16(17)18)14-8-10-15(11-9-14)23-20-7-3-4-12-22-20/h1-2,5-6,8-11,19-20H,3-4,7,12-13H2/t19-,20-/m0/s1

InChI Key: HDKGWOWVBKTRAP-PMACEKPBSA-N

Physiochemical Descriptor:

Formula: C21 H22 O9

Molecular weight: 418.394

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 5

Rotatable Bonds: 9

Heavy Atoms: 30

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)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]-7-oxidanyl-2,3-dihydrochromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
InChIKey	InChI	1.06	DEMKZLAVQYISIA-ZRWXNEIDSA-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](O)[C@@H]1O
SMILES	CACTVS	3.385	OC[CH]1O[CH](Oc2ccc(cc2)[CH]3CC(=O)c4ccc(O)cc4O3)[CH](O)[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
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2CC(=O)c3ccc(cc3O2)O)OC4C(C(C(C(O4)CO)O)O)O

Feedback Form