Summary
SMILES: COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)OInChI: InChI=1S/C39H36O11/c1-45-33-20-25(8-14-31(33)41)10-17-37(44)49-23-30-29-19-26(5-4-18-48-36(43)16-9-24-6-12-28(40)13-7-24)21-35(47-3)39(29)50-38(30)27-11-15-32(42)34(22-27)46-2/h4-17,19-22,30,38,40-42H,18,23H2,1-3H3/b5-4+,16-9+,17-10+/t30-,38+/m1/s1InChIKey: RSPVKTUWOXRFIO-YMLDSBTCSA-N
DeepSMILES: COccc/C=C/COC=O)/C=C/cccccc6))O))))))))))))ccc6O[C@H][C@@H]5COC=O)/C=C/cccccc6)OC)))O)))))))))))cccccc6)OC)))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCC=Cc1ccc2c(c1)C(COC(=O)C=Cc1ccccc1)C(c1ccccc1)O2
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCCCC1CCC2OC(C3CCCCC3)C(COC(O)CCC3CCCCC3)C2C1
Scaffold Graph level: CC(CCCCC1CCC2CC(C3CCCCC3)C(CCC(C)CCC3CCCCC3)C2C1)CCC1CCCCC1
Functional groups: c/C=C/C; c/C=C/C(=O)OC; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: 2-arylbenzofuran flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)|Lignans
NP Classifier Class: Cinnamic acids and derivatives|Neolignans
Synonymous chemical names:boehmenan k
External chemical identifiers:CID:637139; ZINC:ZINC000085667208
Chemical structure download