Summary

IMPPAT Phytochemical identifier: IMPHY000524

Phytochemical name: Paniculide-a

Synonymous chemical names:
paniculide-a

Chemical structure information

SMILES:
CC(=CCCC1=C2C(OC1=O)CC1(C(C2O)O1)C)C

InChI:
InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3

InChIKey:
TVGBYMMWMJGHSY-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=CCOC5=O)))CCCC6O))O3))C)))))))))C

Functional groups:
CC1=C(C)C(=O)OC1, CC1OC1(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CC3OC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3OC3CC2O1

Scaffold Graph level:
CC1CC2CC3CC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxepanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 3.429

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Chemical structure download