Summary
SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)CInChI: InChI=1S/C21H24N2O3/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/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
DeepSMILES: COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1
Scaffold Graph/Node level: C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12
Scaffold Graph level: C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Functional groups: CN(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:tatrahydroalstonine, tetrahydroalstonine
External chemical identifiers:CID:72340; ChEMBL:CHEMBL498734; ChEBI:9479; ZINC:ZINC000053147420; SureChEMBL:SCHEMBL564502; MolPort-003-894-753
Chemical structure download