Summary
IMPPAT Phytochemical identifier: IMPHY006228
Phytochemical name: Dimethoxyipomine
Synonymous chemical names:dimethoxyipomine
External chemical identifiers:CID:6442877
Chemical structure information
SMILES:
COc1cc(/C=C/C(=O)OCC2OC(Oc3ccc(cc3)C3=C(C)CC4N(C3)CCC4)C(C(C2O)O)O)cc(c1O)OCInChI:
InChI=1S/C32H39NO10/c1-18-13-21-5-4-12-33(21)16-23(18)20-7-9-22(10-8-20)42-32-31(38)30(37)29(36)26(43-32)17-41-27(34)11-6-19-14-24(39-2)28(35)25(15-19)40-3/h6-11,14-15,21,26,29-32,35-38H,4-5,12-13,16-17H2,1-3H3/b11-6+InChIKey:
ORINCJLXWYDTJY-IZZDOVSWSA-NDeepSMILES:
COccc/C=C/C=O)OCCOCOcccccc6))C=CC)CCNC6)CCC5)))))))))))))CCC6O))O))O))))))))))ccc6O))OCFunctional groups:
CN(C)C, CO, c/C=C/C(=O)OC, cC(C)=C(C)C, cO, cOC, cOC(C)OC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc(C3=CCC4CCCN4C3)cc2)O1Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC(C3CCC4CCCN4C3)CC2)O1Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC(C3CCC4CCCC4C3)CC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Alkaloids
NP-Likeness score: 1.119
Chemical structure download
