Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007657

Phytochemical name: Crotastriatine

Synonymous chemical names:
crotastriatine

External chemical identifiers:
CID:CID_101289784

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Chemical structure information

SMILES:
C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3

InChI:
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/s1

InChIKey:
POAACKCBTJLFMK-GFXIYLJVSA-N

DeepSMILES:
C/C=C\C[C@@H]C)[C@@H]OC=O)C)))C=O)OCC=CCN[C@H]5[C@H]OC\%15=O)))CC5

Functional groups:
C/C=C(\C)C(=O)OC, CC(=O)OC, COC(=O)C, CC=C(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CCC(OC1O)C23

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.497

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Chemical structure download