Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010939

Phytochemical name: Hyperenone B

Synonymous chemical names:
hyperenone b

External chemical identifiers:
CID:CID_86134572

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Chemical structure information

SMILES:
C=CC(c1c(O)cc(oc1=O)c1ccccc1)(C)C

InChI:
InChI=1S/C16H16O3/c1-4-16(2,3)14-12(17)10-13(19-15(14)18)11-8-6-5-7-9-11/h4-10,17H,1H2,2-3H3

InChIKey:
XCHJZOGJYTVDCM-UHFFFAOYSA-N

DeepSMILES:
C=CCccO)ccoc6=O)))cccccc6))))))))))C)C

Functional groups:
C=CC, cO, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc(-c2ccccc2)o1

Scaffold Graph/Node level:
OC1CCCC(C2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: 2-pyrone derivatives

NP-Likeness score: 1.253

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Chemical structure download