Summary
SMILES: COc1cc(ccc1Oc1ccc(cc1OC)CC1C(=O)OCC1Cc1cc(OC)c(c(c1)OC)O)CC1C(=O)OCC1Cc1ccc(c(c1)OC)OCInChI: InChI=1S/C42H46O12/c1-46-32-10-7-24(17-35(32)47-2)13-28-22-52-41(44)30(28)15-25-8-11-33(36(18-25)48-3)54-34-12-9-26(19-37(34)49-4)16-31-29(23-53-42(31)45)14-27-20-38(50-5)40(43)39(21-27)51-6/h7-12,17-21,28-31,43H,13-16,22-23H2,1-6H3InChIKey: UZWZHUIBKPSRGH-UHFFFAOYSA-N
DeepSMILES: COcccccc6Occcccc6OC))))CCC=O)OCC5CcccOC))ccc6)OC)))O))))))))))))))))))))CCC=O)OCC5Ccccccc6)OC)))OC
Scaffold Graph/Node/Bond level: O=C1OCC(Cc2ccccc2)C1Cc1ccc(Oc2ccc(CC3C(=O)OCC3Cc3ccccc3)cc2)cc1
Scaffold Graph/Node level: OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCC(CC3C(CC4CCCCC4)COC3O)CC2)CC1
Scaffold Graph level: CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCC(CC3C(C)CCC3CC3CCCCC3)CC2)CC1
Functional groups: COC(C)=O; cO; cOC; 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|Neolignans
Synonymous chemical names:neoarctin a
External chemical identifiers:CID:46173974; ChEBI:81271
Chemical structure download