Summary

IMPPAT Phytochemical identifier: IMPHY008588

Phytochemical name: Mandshurin

Synonymous chemical names:
mandshurin

External chemical identifiers:
CID:11740722, ZINC:ZINC000036400049

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2OC)ccc(=O)o3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H20O10/c1-23-9-5-8-7(3-4-11(19)25-8)15(24-2)16(9)27-17-14(22)13(21)12(20)10(6-18)26-17/h3-5,10,12-14,17-18,20-22H,6H2,1-2H3/t10-,12-,13+,14-,17+/m1/s1

InChIKey:
VVZGWJFMILUWOO-HFVZKWEFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6OC)))ccc=O)o6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(OC3CCCCO3)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(OC3CCCCO3)CCC2O1

Scaffold Graph level:
CC1CCC2CC(CC3CCCCC3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.788

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Chemical structure download