Summary

IMPPAT Phytochemical identifier: IMPHY007060

Phytochemical name: Swietenone

Synonymous chemical names:
swietenone

External chemical identifiers:
CID:85847512, ZINC:ZINC000014719055

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c(c1c(c2)cco1)C(=O)C(C)(C)C

InChI:
InChI=1S/C16H14O4/c1-16(2,3)15(18)12-13-10(6-7-19-13)8-9-4-5-11(17)20-14(9)12/h4-8H,1-3H3

InChIKey:
JNRHTGMSAIBCNM-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)cco5)))))C=O)CC)C)C

Functional groups:
c=O, cC(C)=O, coc

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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: 0.595

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Chemical structure download