Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008987

Phytochemical name: Senkirkine

Synonymous chemical names:
senkirkine, Senkirkine

External chemical identifiers:
CID:CID_5281752, ChEMBL:CHEMBL470059, ChEBI:CHEBI:9111, FDASRS:X65P7V4LVJ

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Chemical structure information

SMILES:
C/C=C\1/C[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-QLJRNOHWSA-N

DeepSMILES:
C/C=C/C[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(=O)OC, CO, COC(=O)C, CC=C(C)C(=O)C, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA002388, MSBNK-NaToxAq-NA002387, MSBNK-NaToxAq-NA002384, MSBNK-NaToxAq-NA002385, MSBNK-NaToxAq-NA000771, MSBNK-NaToxAq-NA000696, MSBNK-NaToxAq-NA000769, MSBNK-NaToxAq-NA000768, MSBNK-NaToxAq-NA000737, MSBNK-NaToxAq-NA000736, MSBNK-NaToxAq-NA002779, MSBNK-NaToxAq-NA000770, MSBNK-NaToxAq-NA002780, MSBNK-NaToxAq-NA003527, MSBNK-NaToxAq-NA002782, MSBNK-NaToxAq-NA002783, MSBNK-NaToxAq-NA003159, MSBNK-NaToxAq-NA003160, MSBNK-NaToxAq-NA003161, MSBNK-NaToxAq-NA003162, MSBNK-NaToxAq-NA003163, MSBNK-NaToxAq-NA003524, MSBNK-NaToxAq-NA003525, MSBNK-NaToxAq-NA003526, MSBNK-NaToxAq-NA003528, MSBNK-NaToxAq-NA002781, MSBNK-NaToxAq-NA000695, MSBNK-NaToxAq-NA002386, MSBNK-NaToxAq-NA000693, MSBNK-NaToxAq-NA000446, MSBNK-NaToxAq-NA000447, MSBNK-NaToxAq-NA000448, MSBNK-NaToxAq-NA000449, MSBNK-NaToxAq-NA000450, MSBNK-NaToxAq-NA000496, MSBNK-NaToxAq-NA000497, MSBNK-NaToxAq-NA000498, MSBNK-NaToxAq-NA000499, MSBNK-NaToxAq-NA000500, MSBNK-NaToxAq-NA000546, MSBNK-NaToxAq-NA000547, MSBNK-NaToxAq-NA000548, MSBNK-NaToxAq-NA000694, MSBNK-NaToxAq-NA000550, MSBNK-NaToxAq-NA000692, MSBNK-NaToxAq-NA000648, MSBNK-NaToxAq-NA000647, MSBNK-NaToxAq-NA000645, MSBNK-NaToxAq-NA000600, MSBNK-NaToxAq-NA000646, MSBNK-NaToxAq-NA000598, MSBNK-NaToxAq-NA000549, MSBNK-NaToxAq-NA000597, MSBNK-NaToxAq-NA000596, MSBNK-NaToxAq-NA000599

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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