Summary

IMPPAT Phytochemical identifier: IMPHY000832

Phytochemical name: (1S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

Synonymous chemical names:
furohyperforin

External chemical identifiers:
CID:44427231, ChEMBL:CHEMBL397752

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Chemical structure information

SMILES:
CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3OC(C2)C(O)(C)C)CC=C(C)C)C

InChI:
InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27?,33+,34-,35-/m0/s1

InChIKey:
SUOQGZCCNGMYHT-VJRKKQGXSA-N

DeepSMILES:
CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@@]C=O)[C@]6C=O)CC)C)))C=O)C=C6OCC9)CO)C)C)))))CC=CC)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2OCCC23CCCC1C3=O

Scaffold Graph/Node level:
OC1CC2OCCC23CCCC1C3O

Scaffold Graph level:
CC1CC2CCCC23CCCC1C3C

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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: 2.85

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Chemical structure download