Summary

IMPPAT Phytochemical identifier: IMPHY004891

Phytochemical name: Clausenidin

Synonymous chemical names:
clausenidin

External chemical identifiers:
CID:5315947, ChEMBL:CHEMBL423237, ZINC:ZINC000003641074

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Chemical structure information

SMILES:
C=CC(c1c2OC(C)(C)CC(=O)c2c(c2c1oc(=O)cc2)O)(C)C

InChI:
InChI=1S/C19H20O5/c1-6-18(2,3)14-16-10(7-8-12(21)23-16)15(22)13-11(20)9-19(4,5)24-17(13)14/h6-8,22H,1,9H2,2-5H3

InChIKey:
RDROOFQFFWIIDK-UHFFFAOYSA-N

DeepSMILES:
C=CCccOCC)C)CC=O)c6ccc%10oc=O)cc6))))))O)))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2cc3oc(=O)ccc3cc21

Scaffold Graph/Node level:
OC1CCC2CC3C(O)CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3C(C)CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.011

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Chemical structure download