Summary

IMPPAT Phytochemical identifier: IMPHY010919

Phytochemical name: Deltoin

Synonymous chemical names:
deltoin, sprengelianine

External chemical identifiers:
CID:906525, ChEMBL:CHEMBL1443379, ChEBI:81122, FDASRS:H7ID2E493F

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC([C@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)C

InChI:
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1

InChIKey:
HHNCJFKRMZDTHW-WQRDJFRPSA-N

DeepSMILES:
C/C=C/C=O)OC[C@H]OccC5)cccc6)oc=O)cc6)))))))))))C)C))))C

Functional groups:
C/C=C(C)C(=O)OC, 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

NP-Likeness score: 2.142

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Chemical structure download