Summary

IMPPAT Phytochemical identifier: IMPHY001523

Phytochemical name: Crotananine

Synonymous chemical names:
crotananine

External chemical identifiers:
CID:156169, MolPort-046-153-838

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Chemical structure information

SMILES:
CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O

InChI:
InChI=1S/C17H25NO5/c1-9-10(2)15(19)17(21)22-8-12-4-6-18-7-5-13(14(12)18)23-16(20)11(9)3/h4,9-11,13-15,19H,5-8H2,1-3H3/t9?,10?,11?,13-,14-,15?/m1/s1

InChIKey:
GFXWTYYPYYHXDK-GLDVEYQJSA-N

DeepSMILES:
CCC=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCC%15C))C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCCC(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: 2.28

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Chemical structure download