Summary

IMPPAT Phytochemical identifier: IMPHY013713

Phytochemical name: Pandamarilactone 32

Synonymous chemical names:
pandamarilactone 32

External chemical identifiers:
CID:131752722, ZINC:ZINC000014636760

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Chemical structure information

SMILES:
CC1=C/C(=CCCCN2CCCC3=C2CC(=C)C3=O)/OC1=O

InChI:
InChI=1S/C18H21NO3/c1-12-11-16-15(17(12)20)7-5-9-19(16)8-4-3-6-14-10-13(2)18(21)22-14/h6,10H,1,3-5,7-9,11H2,2H3/b14-6+

InChIKey:
SIAHQINCBBSLKV-MKMNVTDBSA-N

DeepSMILES:
CC=C/C=CCCCNCCCC=C6CC=C)C5=O))))))))))))))/OC5=O

Functional groups:
C/C=C1C=C(C)C(=O)O1, C=C1CC(N(C)C)=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2=C(CCCN2CCCC=C2C=CC(=O)O2)C1=O

Scaffold Graph/Node level:
CC1CC2C(CCCN2CCCCC2CCC(O)O2)C1O

Scaffold Graph level:
CC1CCC(CCCCC2CCCC3C(C)C(C)CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 1.517

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Chemical structure download