Summary

IMPPAT Phytochemical identifier: IMPHY013011

Phytochemical name: Ehretianone

Synonymous chemical names:
ehretianone

External chemical identifiers:
CID:10405602, ChEMBL:CHEMBL518366, ChEBI:65821, ZINC:ZINC000005767710

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Chemical structure information

SMILES:
CC(=CC[C@@]12C(=O)C=CC(=O)[C@@]32CC(=C[C@H]1c1cc(O)ccc1O3)C)C

InChI:
InChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1

InChIKey:
HBDVLYQTRSOPRO-BULFRSBZSA-N

DeepSMILES:
CC=CC[C@]C=O)C=CC=O)[C@]6CC=C[C@H]%10cccO)ccc6O%12)))))))))C)))))))))))C

Functional groups:
CC(C)=CC, CC=C(C)C, O=C1C=CC(=O)CC1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C23CC=CC(c4ccccc4O2)C13

Scaffold Graph/Node level:
OC1CCC(O)C23CCCC(C4CCCCC4O2)C13

Scaffold Graph level:
CC1CCC(C)C23CCCC(C4CCCCC4C2)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Miscellaneous meroterpenoids

NP-Likeness score: 2.678

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Chemical structure download