Summary

IMPPAT Phytochemical identifier: IMPHY012866

Phytochemical name: Piscidanone

Synonymous chemical names:
piscidanone

External chemical identifiers:
CID:5481229

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Chemical structure information

SMILES:
COc1cc(c2c(c1O)OC(C=C2)(C)C)c1coc2c(c1=O)c(O)cc(c2)O

InChI:
InChI=1S/C21H18O7/c1-21(2)5-4-11-12(8-16(26-3)19(25)20(11)28-21)13-9-27-15-7-10(22)6-14(23)17(15)18(13)24/h4-9,22-23,25H,1-3H3

InChIKey:
WHEMTMQWUKJLIV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OCC=C6))C)C)))))ccoccc6=O))cO)ccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2cccc3c2C=CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OCC1C1CCCC2OCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.358

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Chemical structure download