Summary

IMPPAT Phytochemical identifier: IMPHY002086

Phytochemical name: Pandamarine

Synonymous chemical names:
pandamarine

External chemical identifiers:
CID:122228061, ZINC:ZINC000100883032

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Chemical structure information

SMILES:
O=C1N/C(=CCCCN2CCCC[C@]32NC(=O)C(=C3)C)/C=C1C

InChI:
InChI=1S/C18H25N3O2/c1-13-11-15(19-16(13)22)7-3-5-9-21-10-6-4-8-18(21)12-14(2)17(23)20-18/h7,11-12H,3-6,8-10H2,1-2H3,(H,19,22)(H,20,23)/b15-7-/t18-/m1/s1

InChIKey:
YMXRBZVJOJYAFJ-CFQIGZHASA-N

DeepSMILES:
O=CN/C=CCCCNCCCC[C@@]6NC=O)C=C5)C))))))))))))))/C=C5C

Functional groups:
C/C=C1/C=C(C)C(=O)N1, CC1=C[C@@](C)(N(C)C)NC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=CCCCN2CCCCC23C=CC(=O)N3)N1

Scaffold Graph/Node level:
OC1CCC(CCCCN2CCCCC23CCC(O)N3)N1

Scaffold Graph level:
CC1CCC(CCCCC2CCCCC23CCC(C)C3)C1

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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: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.826

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Chemical structure download