Summary

IMPPAT Phytochemical identifier: IMPHY014442

Phytochemical name: Calycin

Synonymous chemical names:
calycine

External chemical identifiers:
CID:54694371, ChEMBL:CHEMBL2272214, ChEBI:144129, ZINC:ZINC000005850534, SureChEMBL:SCHEMBL534869

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Chemical structure information

SMILES:
O=C1O/C(=C2/C(=O)Oc3c2cccc3)/C(=C1c1ccccc1)O

InChI:
InChI=1S/C18H10O5/c19-15-13(10-6-2-1-3-7-10)17(20)23-16(15)14-11-8-4-5-9-12(11)22-18(14)21/h1-9,19H/b16-14+

InChIKey:
CGRCGRBHNKRILW-JQIJEIRASA-N

DeepSMILES:
O=CO/C=C/C=O)Occ/5cccc6)))))))))/C=C5cccccc6)))))))O

Functional groups:
cC1=C(O)/C(=C2/ccOC2=O)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=C2C(=O)Oc3ccccc32)C=C1c1ccccc1

Scaffold Graph/Node level:
OC1OC(C2C(O)OC3CCCCC32)CC1C1CCCCC1

Scaffold Graph level:
CC1CC(C2C(C)CC3CCCCC32)CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diazotetronic acids and derivatives

NP Classifier Class: Pulvinones

NP-Likeness score: 0.782

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Chemical structure download