BUN

(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one

Created:	2014-10-20
Last modified:	2020-05-26

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1 entries where BUN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	32
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of BUN

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Chemical Component Summary
Name	(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Synonyms	2',3,4,4'-Tetrahydroxychalcone; Butein
Systematic Name (OpenEye OEToolkits)	(E)-1-[2,4-bis(oxidanyl)phenyl]-3-[3,4-bis(oxidanyl)phenyl]prop-2-en-1-one
Formula	C₁₅ H₁₂ O₅
Molecular Weight	272.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc(O)cc1O)\C=C\c2cc(O)c(O)cc2
SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)C=Cc2ccc(O)c(O)c2
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C=CC(=O)c2ccc(cc2O)O)O)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)\C=C\c2ccc(O)c(O)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1/C=C/C(=O)c2ccc(cc2O)O)O)O
InChI	InChI	1.03	InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
InChIKey	InChI	1.03	AYMYWHCQALZEGT-ORCRQEGFSA-N

Related Resource References

Resource Name	Reference
PubChem	5281222
ChEMBL	CHEMBL128000
ChEBI	CHEBI:92312, CHEBI:3237
CCDC/CSD	BUTEIN01

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