Summary

IMPPAT Phytochemical identifier: IMPHY004572

Phytochemical name: Anacrotine

Synonymous chemical names:
anacrotine, crotalaburnine

External chemical identifiers:
CID:5281720, ChEBI:2697, ZINC:ZINC000004098635, MolPort-039-339-127

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Chemical structure information

SMILES:
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3

InChI:
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1

InChIKey:
NPYPUYCITBTPSF-TZCAYXSXSA-N

DeepSMILES:
C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))[C@H]O)C5

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

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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: 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: 2.989

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Chemical structure download