Summary

IMPPAT Phytochemical identifier: IMPHY011508

Phytochemical name: Minumicrolin

Synonymous chemical names:
(-)-minumicrolin, 1',2'-dihydroxy-3'-methyl-δ3'-butenyl-(murrangatin), minumicrolin, murpanidin, murrangatin, murrangatin[7-methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)coumarin]

External chemical identifiers:
CID:181514, ChEMBL:CHEMBL3426680, ZINC:ZINC000001649871, MolPort-035-705-772

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Chemical structure information

SMILES:
COc1ccc2c(c1[C@H]([C@H](C(=C)C)O)O)oc(=O)cc2

InChI:
InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1

InChIKey:
DKEANOQWICTXTP-UONOGXRCSA-N

DeepSMILES:
COcccccc6[C@H][C@H]C=C)C))O))O)))oc=O)cc6

Functional groups:
C=C(C)C, 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: 1.663

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Chemical structure download