Summary

IMPPAT Phytochemical identifier: IMPHY009234

Phytochemical name: 7,11-Dihydroxy-2,2-dimethylisochromeno[3,4-f]chromen-6-one

Synonymous chemical names:
sarolactone, sarolactone(2,2-dimethyl-3',7-dihydroxy-6-phenyl-2',5-chromenecarbolactone

External chemical identifiers:
CID:5388708, ZINC:ZINC000005734354

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Chemical structure information

SMILES:
Oc1cc2OC(C)(C)C=Cc2c2c1c1cccc(c1c(=O)o2)O

InChI:
InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-10-4-3-5-11(19)15(10)17(21)22-16(9)14/h3-8,19-20H,1-2H3

InChIKey:
OMSIAYZTDAHRCK-UHFFFAOYSA-N

DeepSMILES:
OcccOCC)C)C=Cc6cc%10cccccc6c=O)o%10)))O

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2c3c(ccc2c2ccccc12)OCC=C3

Scaffold Graph/Node level:
OC1OC2C3CCCOC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.373

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Chemical structure download