Summary

IMPPAT Phytochemical identifier: IMPHY013271

Phytochemical name: Heraclesol

Synonymous chemical names:
heraclesol

External chemical identifiers:
CID:15596587, ZINC:ZINC000013323045

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Chemical structure information

SMILES:
COc1c(OC[C@H](C(O)(C)C)O)c2occc2c2c1ccc(=O)o2

InChI:
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14(21-3)9-4-5-12(19)24-13(9)10-6-7-22-15(10)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1

InChIKey:
SYCQEMIWUFVJHN-LLVKDONJSA-N

DeepSMILES:
COccOC[C@H]CO)C)C))O))))coccc5cc9ccc=O)o6

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.779

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Chemical structure download