Summary

IMPPAT Phytochemical identifier: IMPHY001535

Phytochemical name: Racemosin

Synonymous chemical names:
racemosin

External chemical identifiers:
CID:155148, ChEMBL:CHEMBL2334350, ZINC:ZINC000005762051, FDASRS:K8B360AVZG, MolPort-005-945-815

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Chemical structure information

SMILES:
COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C

InChI:
InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3

InChIKey:
QZUNAFWZEXJWGD-UHFFFAOYSA-N

DeepSMILES:
COccC=CCOc6ccc%10ccc=O)o6))))))OC)))))C)C

Functional groups:
c=O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins

NP-Likeness score: 2.265

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Chemical structure download