Summary

IMPPAT Phytochemical identifier: IMPHY005158

Phytochemical name: 6-Hydroxymellein

Synonymous chemical names:
(-)-6-hydroxy-mellein, 6-hydroxy-mellein

External chemical identifiers:
CID:172675, ChEBI:16368, FDASRS:PUH8Z0Q805, SureChEMBL:SCHEMBL638027

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Chemical structure information

SMILES:
C[C@H]1OC(=O)c2c(C1)cc(cc2O)O

InChI:
InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1

InChIKey:
DHLPMLVSBRRUGA-RXMQYKEDSA-N

DeepSMILES:
C[C@H]OC=O)ccC6)cccc6O)))O

Functional groups:
cC(=O)OC, cO

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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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.083

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Chemical structure download