Summary

IMPPAT Phytochemical identifier: IMPHY011156

Phytochemical name: Stenine

Synonymous chemical names:
stenine

External chemical identifiers:
CID:177761

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Chemical structure information

SMILES:
CC[C@H]1[C@@H]2OC(=O)[C@H]([C@@H]2[C@@H]2[C@H]3[C@@H]1CCCCN3CC2)C

InChI:
InChI=1S/C17H27NO2/c1-3-11-12-6-4-5-8-18-9-7-13(15(12)18)14-10(2)17(19)20-16(11)14/h10-16H,3-9H2,1-2H3/t10-,11+,12+,13+,14+,15+,16-/m0/s1

InChIKey:
ROIHYOJMCBKEER-KRJCKNDRSA-N

DeepSMILES:
CC[C@H][C@@H]OC=O)[C@H][C@@H]5[C@@H][C@H][C@@H]9CCCCN7CC%10)))))))))))C

Functional groups:
CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3CCCCN4CCC2C34)O1

Scaffold Graph/Node level:
OC1CC2C(CC3CCCCN4CCC2C34)O1

Scaffold Graph level:
CC1CC2CC3CCCCC4CCC(C2C1)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Stemona alkaloids

ClassyFire Subclass: Stenine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 2.104

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Chemical structure download