Summary

IMPPAT Phytochemical identifier: IMPHY004757

Phytochemical name: Hyperforin

Synonymous chemical names:
hyperforin

External chemical identifiers:
CID:441298, ChEMBL:CHEMBL501711, ZINC:ZINC000100076763, SureChEMBL:SCHEMBL15557965

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Chemical structure information

SMILES:
CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C2O)CC=C(C)C)CC=C(C)C)C

InChI:
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

InChIKey:
KGSZHKRKHXOAMG-HQKKAZOISA-N

DeepSMILES:
CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@]C=O)[C@]6C=O)CC)C)))C=O)C=C6O))CC=CC)C))))))))CC=CC)C)))))))))))C

Functional groups:
CC(C(C)=O)=C(C)O, CC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCC1C2=O

Scaffold Graph/Node level:
OC1CCC2CCCC1C2O

Scaffold Graph level:
CC1CCC2CCCC1C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.644

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Chemical structure download