Summary

IMPPAT Phytochemical identifier: IMPHY011566

Phytochemical name: (1R,4E,6R,7S,11Z)-4-ethylidene-7-hydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione

Synonymous chemical names:
crotaverrine

External chemical identifiers:
CID:6442572

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Chemical structure information

SMILES:
C/C=C/1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C

InChI:
InChI=1S/C19H27NO6/c1-5-13-10-12(2)19(3,24)18(23)25-11-14-6-8-20(4)9-7-15(16(14)21)26-17(13)22/h5-6,12,15,24H,7-11H2,1-4H3/b13-5+,14-6-/t12-,15-,19+/m1/s1

InChIKey:
HPDHKHMHQGCNPE-AGYIUGPWSA-N

DeepSMILES:
C/C=CC[C@@H]C)[C@]C)O)C=O)OCC=CCNCC[C@@H]OC%16=O)))C8=O)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCNCCC(OC1O)C2O

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.391

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Chemical structure download