Summary

IMPPAT Phytochemical identifier: IMPHY000718

Phytochemical name: Clausenidinaric acid

Synonymous chemical names:
clausenidinaric acid

External chemical identifiers:
CID:10043229, ChEMBL:CHEMBL453804, ZINC:ZINC000040836111

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Chemical structure information

SMILES:
C=CC(c1c(O)c(/C=C/C(=O)O)c2c(c1O)C(=O)CC(O2)(C)C)(C)C

InChI:
InChI=1S/C19H22O6/c1-6-18(2,3)14-15(23)10(7-8-12(21)22)17-13(16(14)24)11(20)9-19(4,5)25-17/h6-8,23-24H,1,9H2,2-5H3,(H,21,22)/b8-7+

InChIKey:
RCWHURATSALMKC-BQYQJAHWSA-N

DeepSMILES:
C=CCccO)c/C=C/C=O)O))))ccc6O))C=O)CCO6)C)C)))))))))C)C

Functional groups:
C=CC, c/C=C/C(=O)O, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2ccccc21

Scaffold Graph/Node level:
OC1CCOC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP-Likeness score: 1.847

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Chemical structure download