Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006375

Phytochemical name: Swietenocoumarin G

Synonymous chemical names:
Swietenocoumarin G, swietenocoumarin g

External chemical identifiers:
CID:CID_14213534, ZINC:ZINC000013311194

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Chemical structure information

SMILES:
COc1c2ccoc2c(c2c1ccc(=O)o2)/C=C/C(O)(C)C

InChI:
InChI=1S/C17H16O5/c1-17(2,19)8-6-11-15-12(7-9-21-15)14(20-3)10-4-5-13(18)22-16(10)11/h4-9,19H,1-3H3/b8-6+

InChIKey:
QYKCKNWUIWVHCX-SOFGYWHQSA-N

DeepSMILES:
COccccoc5ccc9ccc=O)o6))))))/C=C/CO)C)C

Functional groups:
cOC, coc, c=O, c/C=C/C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.685

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Chemical structure download