Summary
IMPPAT Phytochemical identifier: IMPHY004088
Phytochemical name: Gambirine
Synonymous chemical names:gambirine
External chemical identifiers:CID:3036945
Chemical structure information
SMILES:
CO/C=C([C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1c(O)ccc2)/C(=O)OCInChI:
InChI=1S/C22H28N2O4/c1-4-13-11-24-9-8-14-20-17(6-5-7-19(20)25)23-21(14)18(24)10-15(13)16(12-27-2)22(26)28-3/h5-7,12-13,15,18,23,25H,4,8-11H2,1-3H3/b16-12+/t13-,15-,18-/m0/s1InChIKey:
IIRZCWUQUBSIPF-ZZTFNPIZSA-NDeepSMILES:
CO/C=C[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6[nH]cc5cO)ccc6)))))))))))))))/C=O)OCFunctional groups:
CN(C)C, CO/C=C(C)C(=O)OC, cO, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CCCCN1CC3Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Corynanthean-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type
NP-Likeness score: 1.708
Chemical structure download
