Summary
SMILES: COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1ccc2c(c1)OCO2InChI: InChI=1S/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1InChIKey: ADTULSGZUFJGNI-WSFKTYETSA-N
DeepSMILES: COcccccc6O))))[C@@H]OC[C@@H][C@H]5C=O)O[C@H]5cccccc6)OCO5
Scaffold Graph/Node/Bond level: O=C1OC(c2ccc3c(c2)OCO3)C2COC(c3ccccc3)C12
Scaffold Graph/Node level: OC1OC(C2CCC3OCOC3C2)C2COC(C3CCCCC3)C12
Scaffold Graph level: CC1CC(C2CCC3CCCC3C2)C2CCC(C3CCCCC3)C12
Functional groups: COC; COC(C)=O; c1cOCO1; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Lignan lactones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Furofuranoid lignans
Synonymous chemical names:styraxin
External chemical identifiers:CID:443022; ChEBI:9295; ZINC:ZINC000004098932
Chemical structure download