IMPPAT Phytochemical information:
Crotastriatine
Summary
IMPPAT Phytochemical identifier: IMPHY002294
Phytochemical name: Crotastriatine
Synonymous chemical names:crotastriatine
External chemical identifiers:CID:101289784
Chemical structure information
SMILES:
C/C=C/1C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3InChI:
InChI=1S/C19H25NO6/c1-4-13-9-11(2)17(25-12(3)21)19(23)24-10-14-5-7-20-8-6-15(16(14)20)26-18(13)22/h4-5,11,15-17H,6-10H2,1-3H3/b13-4+/t11-,15-,16-,17-/m1/s1InChIKey:
POAACKCBTJLFMK-GFXIYLJVSA-NDeepSMILES:
C/C=CC[C@@H]C)[C@@H]OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC=C(C)C, CN(C)C, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CCC(OC1O)C23Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesNP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Ornithine alkaloids
NP Classifier Class: Pyrrolizidine alkaloids
NP-Likeness score: 2.497
Chemical structure download