DTC

BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]

Created:	2003-03-11
Last modified:	2020-06-05

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5 entries where DTC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	40
Aromatic Bond Count	12

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Chemical Component Summary
Name	BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2-BENZOPYRONE]
Synonyms	DICOUMAROL
Systematic Name (OpenEye OEToolkits)	3-[[2,4-bis(oxidanylidene)chromen-3-yl]methyl]chromene-2,4-dione
Formula	C₁₉ H₁₂ O₆
Molecular Weight	336.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4ccccc4OC(=O)C1CC2C(=O)c3c(OC2=O)cccc3
SMILES	CACTVS	3.370	O=C1Oc2ccccc2C(=O)[CH]1C[CH]3C(=O)Oc4ccccc4C3=O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
Canonical SMILES	CACTVS	3.370	O=C1Oc2ccccc2C(=O)[C@H]1C[C@@H]3C(=O)Oc4ccccc4C3=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C(=O)C(C(=O)O2)CC3C(=O)c4ccccc4OC3=O
InChI	InChI	1.03	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+
InChIKey	InChI	1.03	HIZKPJUTKKJDGA-BETUJISGSA-N

Drug Info: DrugBank

DrugBank ID	DB04392
Name	Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]
Groups	experimental
Synonyms	Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone]

Drug Targets

Name	Target Sequence	Pharmacological Action
NAD(P)H dehydrogenase [quinone] 1	MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPI...	unknown
FMN-dependent NADH-azoreductase	MSKVLVLKSSILAGYSQSNQLSDYFVEQWREKHSADEITVRDLAANPIPV...	unknown
Oxygen-insensitive NAD(P)H nitroreductase	MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682