Summary
IMPPAT Phytochemical identifier: IMPHY003153
Phytochemical name: Aricine
Synonymous chemical names:aricine, heterophylline
External chemical identifiers:CID:251575, ChEMBL:CHEMBL525626, ChEBI:2821, ZINC:ZINC000053201251, FDASRS:BUW4ULQ00A, SureChEMBL:SCHEMBL17089219, MolPort-039-052-471
Chemical structure information
SMILES:
COc1ccc2c(c1)c1CCN3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OCInChI:
InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1InChIKey:
DTDADHMBRZKXSC-GKASHWOUSA-NDeepSMILES:
COcccccc6)cCCN[C@H]c6[nH]9))C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OCFunctional groups:
CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Yohimbine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type, Yohimbine-like alkaloids
NP-Likeness score: 1.266
Chemical structure download