Summary

IMPPAT Phytochemical identifier: IMPHY009609

Phytochemical name: 5,7-Dihydroxy-6-(4-hydroxy-3-methylbut-2-enyl)-2-methylchromen-4-one

Synonymous chemical names:
cnidimol a

External chemical identifiers:
CID:129317384

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Chemical structure information

SMILES:
OCC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)C)C

InChI:
InChI=1S/C15H16O5/c1-8(7-16)3-4-10-11(17)6-13-14(15(10)19)12(18)5-9(2)20-13/h3,5-6,16-17,19H,4,7H2,1-2H3

InChIKey:
UXNWJSOMYWKDPT-UHFFFAOYSA-N

DeepSMILES:
OCC=CCccO)cccc6O))c=O)cco6)C)))))))))))C

Functional groups:
CC=C(C)C, CO, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2ccccc12

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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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: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.45

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Chemical structure download