Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006372

Phytochemical name: Swietenol

Synonymous chemical names:
swietenol, Swietenol

External chemical identifiers:
CID:CID_71439066, ZINC:ZINC000012153763

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Chemical structure information

SMILES:
CC(CCc1cc2ccc(=O)oc2cc1O)(O)C

InChI:
InChI=1S/C14H16O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-4,7-8,15,17H,5-6H2,1-2H3

InChIKey:
GCEIHMYKBVGJLS-UHFFFAOYSA-N

DeepSMILES:
CCCCcccccc=O)oc6cc%10O)))))))))))))O)C

Functional groups:
CO, c=O, coc, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.336

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Chemical structure download