Summary
IMPPAT Phytochemical identifier: IMPHY014738
Phytochemical name: 18-Hydroxyepialloyohimbine
Synonymous chemical names:18-hydroxyepialloyohimbine
External chemical identifiers:CID:44583967, ChEMBL:CHEMBL517798
Chemical structure information
SMILES:
COC(=O)[C@H]1[C@H]2C[C@H]3N(C[C@H]2CC([C@@H]1O)O)CCc1c3[nH]c2c1cccc2InChI:
InChI=1S/C21H26N2O4/c1-27-21(26)18-14-9-16-19-13(12-4-2-3-5-15(12)22-19)6-7-23(16)10-11(14)8-17(24)20(18)25/h2-5,11,14,16-18,20,22,24-25H,6-10H2,1H3/t11-,14+,16-,17?,18+,20+/m1/s1InChIKey:
MMVZFQGCDSDHSV-KPCCZELRSA-NDeepSMILES:
COC=O)[C@H][C@H]C[C@H]NC[C@H]6CC[C@@H]%10O))O)))))CCcc6[nH]cc5cccc6Functional groups:
CN(C)C, CO, COC(C)=O, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1Scaffold 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: Yohimbine-like alkaloids
NP-Likeness score: 1.22
Chemical structure download