Summary

IMPPAT Phytochemical identifier: IMPHY006530

Phytochemical name: Otosenine

Synonymous chemical names:
othosenine, otosenine, tomentosine

External chemical identifiers:
CID:6438142, ChEMBL:CHEMBL511627, ChEBI:136467, FDASRS:Z999A1E7I4, MolPort-002-527-385

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Chemical structure information

SMILES:
CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C

InChI:
InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1

InChIKey:
CZQLULNMKQAIQL-GZSSMBGUSA-N

DeepSMILES:
CNCC[C@H]OC=O)[C@]O[C@H]3C)))C[C@H][C@@]C=O)OCC=CC%16))C%12=O))))))C)O))C

Functional groups:
C/C=C(/C)C(C)=O, CN(C)C, CO, COC(C)=O, C[C@@H]1O[C@]1(C)C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2(CO2)C(=O)OC2CCNCC=C(CO1)C2=O

Scaffold Graph/Node level:
OC1CCCC2(CO2)C(O)OC2CCNCCC(CO1)C2O

Scaffold Graph level:
CC1CCCC2(CC2)C(C)CC2CCCCCC(CC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azaspirodecane derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.32

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Chemical structure download