Summary
SMILES: COc1cc(ccc1O)C[C@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)OInChI: InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1InChIKey: ZITBJWXLODLDRH-XOBRGWDASA-N
DeepSMILES: COcccccc6O))))C[C@H]COC=O)[C@]5O)Ccccccc6)OC)))O
Scaffold Graph/Node/Bond level: O=C1OCC(Cc2ccccc2)C1Cc1ccccc1
Scaffold Graph/Node level: OC1OCC(CC2CCCCC2)C1CC1CCCCC1
Scaffold Graph level: CC1CCC(CC2CCCCC2)C1CC1CCCCC1
Functional groups: CO; COC(C)=O; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
Synonymous chemical names:(-)-nortrachelogenin, nortrachelogenin
External chemical identifiers:CID:394846; ChEBI:7639; ZINC:ZINC000001667454; SureChEMBL:SCHEMBL874637; MolPort-039-052-555
Chemical structure download