Summary
IMPPAT Phytochemical identifier: IMPHY000207
Phytochemical name: Echitovenaldine
Synonymous chemical names:echitovenaldine
External chemical identifiers:CID:102090470
Chemical structure information
SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCCN2CC4)[C@H](OC(=O)C)C)ccc(c3)OCInChI:
InChI=1S/C24H30N2O5/c1-14(31-15(2)27)23-8-5-10-26-11-9-24(22(23)26)18-7-6-16(29-3)12-19(18)25-20(24)17(13-23)21(28)30-4/h6-7,12,14,22,25H,5,8-11,13H2,1-4H3/t14-,22+,23+,24+/m1/s1InChIKey:
WQLDCBFCPROBTH-SELBWQTGSA-NDeepSMILES:
COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)C)))C)))))cccc6)OCFunctional groups:
CC(=O)OC, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aspidospermatan-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type
NP-Likeness score: 1.56
Chemical structure download
