Summary

IMPPAT Phytochemical identifier: IMPHY008345

Phytochemical name: 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)-

Synonymous chemical names:
kigelin

External chemical identifiers:
CID:22295076, ZINC:ZINC000013480554

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Chemical structure information

SMILES:
COc1cc2C[C@@H](C)OC(=O)c2c(c1OC)O

InChI:
InChI=1S/C12H14O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h5-6,13H,4H2,1-3H3/t6-/m1/s1

InChIKey:
VXWBNPSAWLNEKD-ZCFIWIBFSA-N

DeepSMILES:
COcccC[C@@H]C)OC=O)c6cc%10OC)))O

Functional groups:
cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.664

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Chemical structure download