Summary

IMPPAT Phytochemical identifier: IMPHY006857

Phytochemical name: Micromelin

Synonymous chemical names:
micromelin

External chemical identifiers:
CID:73230, ChEBI:6929, ZINC:ZINC000004097984, MolPort-044-725-759

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@]2([C@H]1O2)C

InChI:
InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1

InChIKey:
VIORQNDMAWQQCV-YDHLFZDLSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10[C@@H]OC=O)[C@@][C@H]5O3))C

Functional groups:
C[C@]12O[C@H]1COC2=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccc3oc(=O)ccc3c2)C2OC12

Scaffold Graph/Node level:
OC1CCC2CC(C3OC(O)C4OC34)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CC(C)C4CC43)CCC2C1

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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: 1.921

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Chemical structure download