Summary
SMILES: COC(=O)C1=CO[C@H](C2=CN3[C@@H](C[C@H]12)c1[nH]c2c(c1CC3)cccc2)CInChI: InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1InChIKey: BXTHVTLKWJZGAA-ODYMNIRHSA-N
DeepSMILES: COC=O)C=CO[C@H]C=CN[C@@H]C[C@H]%106))c[nH]ccc5CC9)))cccc6))))))))))))C
Scaffold Graph/Node/Bond level: C1=CC2CC3c4[nH]c5ccccc5c4CCN3C=C2CO1
Scaffold Graph/Node level: C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12
Scaffold Graph level: C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Functional groups: CN(C)C=C(C)C; COC(=O)C(C)=COC; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire 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
Synonymous chemical names:20,21-didehydroajmalicine, cathenamine
External chemical identifiers:CID:443361; ChEBI:3472; SureChEMBL:SCHEMBL23675909
Chemical structure download