Summary

IMPPAT Phytochemical identifier: IMPHY010595

Phytochemical name: Lasiocarpin

Synonymous chemical names:
lasiocarpin, lasiocarpine

External chemical identifiers:
CID:12358997, ZINC:ZINC000016983010

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Chemical structure information

SMILES:
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C

InChI:
InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7+/t14-,16-,17+,21-/m0/s1

InChIKey:
QHOZSLCIKHUPSU-QDYSVBJQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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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: 2.158

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Chemical structure download