Summary

IMPPAT Phytochemical identifier: IMPHY013429

Phytochemical name: Oxyisocyclointegrin

Synonymous chemical names:
oxyisocyclointegrin

External chemical identifiers:
CID:44258671, ChEBI:175892

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1-c3ccc(cc3OC(Cc1c2=O)C(O)(C)C)O

InChI:
InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3

InChIKey:
CLBXZXANZHXYLN-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)oc-cccccc6OCCc%11c%15=O))))CO)C)C))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1ccccc1OCC2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCCCC3OCCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.187

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Chemical structure download