Summary

IMPPAT Phytochemical identifier: IMPHY012343

Phytochemical name: Heritonin

Synonymous chemical names:
heritonin

External chemical identifiers:
CID:130118, ChEBI:5676

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Chemical structure information

SMILES:
COc1cc2[C@H](C)C[C@H]3C(=C(C)C(=O)O3)c2cc1C

InChI:
InChI=1S/C16H18O3/c1-8-6-14-15(10(3)16(17)19-14)12-5-9(2)13(18-4)7-11(8)12/h5,7-8,14H,6H2,1-4H3/t8-,14+/m1/s1

InChIKey:
CEVWVTGBJBHAMO-CLAHSXSESA-N

DeepSMILES:
COccc[C@H]C)C[C@H]C=CC)C=O)O5)))c6cc%10C

Functional groups:
cC1=C(C)C(=O)OC1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2c3ccccc3CCC2O1

Scaffold Graph/Node level:
OC1CC2C(CCC3CCCCC32)O1

Scaffold Graph level:
CC1CC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.261

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Chemical structure download