Summary

IMPPAT Phytochemical identifier: IMPHY013584

Phytochemical name: Dihydromicromelin B

Synonymous chemical names:
dihydromicromelin b

External chemical identifiers:
CID:91884873, ZINC:ZINC000096023634, MolPort-035-705-767

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Chemical structure information

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

InChI:
InChI=1S/C15H14O6/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/h3-6,12-14,17H,1-2H3/t12-,13-,14-,15-/m1/s1

InChIKey:
MBQNFMDTXFFAJQ-KBUPBQIOSA-N

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

Functional groups:
C[C@@]12O[C@@H]1CO[C@H]2O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(C3OCC4OC43)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(C3OCC4OC43)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CCC4CC43)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: 1.717

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Chemical structure download