Summary

IMPPAT Phytochemical identifier: IMPHY013430

Phytochemical name: Cyclointegrin

Synonymous chemical names:
cyclointegrin

External chemical identifiers:
CID:44258672, ChEBI:175721

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1-c3ccc(cc3OC(CCc1c2=O)(C)C)O

InChI:
InChI=1S/C21H20O6/c1-21(2)7-6-14-19(24)18-15(23)9-12(25-3)10-17(18)26-20(14)13-5-4-11(22)8-16(13)27-21/h4-5,8-10,22-23H,6-7H2,1-3H3

InChIKey:
LRBWGBCDUCRXLG-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)oc-cccccc6OCCCc%12c%16=O)))))C)C)))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1ccccc1OCCC2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCCCC3OCCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.621

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Chemical structure download