Summary

IMPPAT Phytochemical identifier: IMPHY003378

Phytochemical name: Meranzin

Synonymous chemical names:
merancin, meranzin

External chemical identifiers:
CID:1803558, ZINC:ZINC000002154253, SureChEMBL:SCHEMBL14315527, MolPort-029-887-058

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Chemical structure information

SMILES:
COc1ccc2c(c1C[C@@H]1OC1(C)C)oc(=O)cc2

InChI:
InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1

InChIKey:
LSZONYLDFHGRDP-LBPRGKRZSA-N

DeepSMILES:
COcccccc6C[C@@H]OC3C)C))))))oc=O)cc6

Functional groups:
C[C@@H]1OC1(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cccc(CC3CO3)c2o1

Scaffold Graph/Node level:
OC1CCC2CCCC(CC3CO3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(CC3CC3)C2C1

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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: 1.816

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Chemical structure download