Summary
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)C2=C(C)CC3N(C2)CCC3)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C21H29NO6/c1-12-9-14-3-2-8-22(14)10-16(12)13-4-6-15(7-5-13)27-21-20(26)19(25)18(24)17(11-23)28-21/h4-7,14,17-21,23-26H,2-3,8-11H2,1H3/t14?,17-,18-,19+,20-,21-/m1/s1InChIKey: QUYDWYUNUYQKBM-XAXWTWDHSA-N
DeepSMILES: OC[C@H]O[C@@H]Occcccc6))C=CC)CCNC6)CCC5)))))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: C1=C(c2ccc(OC3CCCCO3)cc2)CN2CCCC2C1
Scaffold Graph/Node level: C1CCC(OC2CCC(C3CCC4CCCN4C3)CC2)OC1
Scaffold Graph level: C1CCC(CC2CCC(C3CCC4CCCC4C3)CC2)CC1
Functional groups: CN(C)C; CO; cC(C)=C(C)C; cO[C@@H](C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbohydrates and carbohydrate conjugates
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:ipalbine
External chemical identifiers:CID:101306747
Chemical structure download