Summary

IMPPAT Phytochemical identifier: IMPHY013712

Phytochemical name: Pandamarilactone 31

Synonymous chemical names:
pandamarilactone 31

External chemical identifiers:
CID:131752721, ChEBI:174486

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Chemical structure information

SMILES:
COC1(C)CC2=C(C1=O)CCCN2CCC/C=C1/OC(=O)C(=C1)C

InChI:
InChI=1S/C19H25NO4/c1-13-11-14(24-18(13)22)7-4-5-9-20-10-6-8-15-16(20)12-19(2,23-3)17(15)21/h7,11H,4-6,8-10,12H2,1-3H3/b14-7+

InChIKey:
DJRTYVRGVQFHJR-VGOFMYFVSA-N

DeepSMILES:
COCC)CC=CC5=O))CCCN6CCC/C=C/OC=O)C=C/5)C

Functional groups:
C/C=C1C=C(C)C(=O)O1, CC1=C(N(C)C)CCC1=O, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=CCCCN2CCCC3=C2CCC3=O)O1

Scaffold Graph/Node level:
OC1CCC(CCCCN2CCCC3C(O)CCC32)O1

Scaffold Graph level:
CC1CCC(CCCCC2CCCC3C(C)CCC23)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 Classifier Superclass: Diterpenoids

NP-Likeness score: 1.626

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Chemical structure download