Summary

IMPPAT Phytochemical identifier: IMPHY007231

Phytochemical name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one

Synonymous chemical names:
merancin hydrate, meranzin hydrate

External chemical identifiers:
CID:821434, ZINC:ZINC000000338310, MolPort-035-705-774

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Chemical structure information

SMILES:
COc1ccc2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2

InChI:
InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1

InChIKey:
KGGUASRIGLRPAX-LBPRGKRZSA-N

DeepSMILES:
COcccccc6C[C@@H]CO)C)C))O))))oc=O)cc6

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.65

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Chemical structure download