Summary

IMPPAT Phytochemical identifier: IMPHY000205

Phytochemical name: Crobarbatine

Synonymous chemical names:
crobarbatine

External chemical identifiers:
CID:102090418

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Chemical structure information

SMILES:
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O

InChI:
InChI=1S/C15H21NO5/c1-9-7-12(17)21-11-4-6-16-5-3-10(13(11)16)8-20-14(18)15(9,2)19/h3,9,11,13,19H,4-8H2,1-2H3/t9-,11+,13+,15+/m0/s1

InChIKey:
GCZHGOLJMYRJHB-AGNJHWRGSA-N

DeepSMILES:
O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@][C@H]C%14)C))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.71

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Chemical structure download