Summary
SMILES: COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OCInChI: InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1InChIKey: SZLZWPPUNLXJEA-QEGASFHISA-N
DeepSMILES: COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)/C=C/cccOC))ccc6)OC)))OC
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1
Functional groups: CN(C)C; COC; COC(C)=O; c/C=C/C(=O)OC; 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: Yohimbine-like alkaloids
Synonymous chemical names:rescinnamine, rescinnaminol, reserpinine
External chemical identifiers:CID:5280954; ChEMBL:CHEMBL1668; ChEBI:28572; ZINC:ZINC000004097185; FDASRS:Q6W1F7DJ2D; SureChEMBL:SCHEMBL181966; MolPort-001-742-634
Chemical structure download