Summary

IMPPAT Phytochemical identifier: IMPHY002940

Phytochemical name: Rutamarin

Synonymous chemical names:
chalepin acetate, rutamarin

External chemical identifiers:
CID:26948, ChEMBL:CHEMBL1917738, FDASRS:2UKD4797WG, SureChEMBL:SCHEMBL3414299

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Chemical structure information

SMILES:
C=CC(c1cc2cc3CC(Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C

InChI:
InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

InChIKey:
AWMHMGFGCLBSAY-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccCCOc5cc9oc%13=O)))))))COC=O)C)))C)C)))))))))C)C

Functional groups:
C=CC, COC(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

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, Pyranocoumarins

NP-Likeness score: 2.117

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Chemical structure download