Summary

IMPPAT Phytochemical identifier: IMPHY000244

Phytochemical name: 5'-Acetyllasiocarpine

Synonymous chemical names:
acetyllasiocarpine

External chemical identifiers:
CID:101915797, ZINC:ZINC000238759464

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Chemical structure information

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

InChI:
InChI=1S/C23H35NO8/c1-8-14(2)20(26)31-18-10-12-24-11-9-17(19(18)24)13-30-21(27)23(28,15(3)29-7)22(5,6)32-16(4)25/h8-9,15,18-19,28H,10-13H2,1-7H3/b14-8-/t15-,18-,19+,23-/m0/s1

InChIKey:
XGLOPSNBSMBXSE-YELXYMKISA-N

DeepSMILES:
CO[C@H][C@@]COC=O)C)))C)C))C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=CC))/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: 1.913

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Chemical structure download