Summary

IMPPAT Phytochemical identifier: IMPHY013063

Phytochemical name: Heritol

Synonymous chemical names:
heritol

External chemical identifiers:
CID:11806869, ZINC:ZINC000014445079

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Chemical structure information

SMILES:
O=C1O[C@@H]2C(=C1C)c1cc(C)c(cc1[C@@H](C2)C)O

InChI:
InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3/t7-,13+/m1/s1

InChIKey:
CNHPRYNNWGQLLZ-UHLUBPPHSA-N

DeepSMILES:
O=CO[C@@H]C=C5C))cccC)ccc6[C@@H]C%10)C))))O

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

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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: 1.737

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Chemical structure download