IngredientID 31420

Quercetin der.

C17H14O7

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Herb: 7Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31420
Core Entity Id: 38111
Source Entity Count: 1
Preferred Name: Quercetin der.
Name En
Pubchem Id: 5316900
Smiles Canonical: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
Molecular Formula: C17H14O7
Molecular Weight: 330.2920
Inchikey: FMEHGPQTMOPUGM-UHFFFAOYSA-N
Inchi: InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3
Isomeric Smiles: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O
Cas Id: 4382-17-6
Ob Score: 46.4490
Mol Logp: 2.5940
Num H Donors: 3
Num H Acceptors: 7
Num Rotatable Bonds: 3
Drug Likeness: 0.6770
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Quercetin Der.

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetin der.

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Quercetin der.

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercetin der.;

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,3'-Di-O-methylquercetin

Role

alias

Source

TCMBank

Preferred

Name

3,3'-Di-O-methylquercetin

Role

alias

Source

HERB_v2

Preferred

Name

3,3'-Di-O-methylquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-Dimethoxyquercetin

Role

alias

Source

HERB_v2

Preferred

Name

3,3'-Dimethoxyquercetin

Role

alias

Source

TCMBank

Preferred

Name

3,3'-Dimethoxyquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-Dimethylquercetin

Role

alias

Source

HERB_v2

Preferred

Name

3,3'-Dimethylquercetin

Role

alias

Source

TCMBank

Preferred

Name

3,3'-Dimethylquercetin

Role

alias

Source

itcmdb_public

Preferred

Name

3,3'-Dimethylquercetol

Role

alias

Source

TCMBank

Preferred

Name

3,3'-O-DIMETHYLQUERCETIN

Role

alias

Source

TCMBank

Preferred

Name

4',5,7-trihydroxy-3,3'-dimethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

4382-17-6

Role

alias

Source

itcmdb_public

Preferred

Name

4382-17-6

Role

alias

Source

HERB_v2

Preferred

Name

4382-17-6

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

5,7,4'-Trihydroxy-3,3'-dimethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5,7,4'-Trihydroxy-3,3'-dimethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7,4'-Trihydroxy-3,3'-dimethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

AC1NSUVV

Role

alias

Source

TCMBank

Preferred

Name

AIDS-071757

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL511363

Role

alias

Source

TCMBank

Preferred

Name

DTXSID60195941

Role

alias

Source

TCMBank

Preferred

Name

FMEHGPQTMOPUGM-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Flavone,5,7-trihydroxy-3,3'-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

J03N0KJ42I

Role

alias

Source

TCMBank

Preferred

Name

LMPK12112752

Role

alias

Source

TCMBank

Preferred

Name

NSC 254669

Role

alias

Source

TCMBank

Preferred

Name

NSC 254669

Role

alias

Source

HERB_v2

Preferred

Name

NSC 254669

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3,3'-dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin-3,3'-dimethyl ether

Role

alias

Source

TCMBank

Preferred

Name

Quercetin-3,3-dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL1252850

Role

alias

Source

TCMBank

Preferred

Name

UNII-J03N0KJ42I

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Quercetin der.;3,3'-Di-O-methylquercetin3,3'-Dimethoxyquercetin3,3'-Dimethylquercetin3,3'-Dimethylquercetol3,3'-O-DIMETHYLQUERCETIN4',5,7-trihydroxy-3,3'-dimethoxyflavone4382-17-64H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy- (9CI)4H-1-Benzopyran-4-one,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-1-Benzoyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,7,4'-Trihydroxy-3,3'-dimethoxyflavone5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one #5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-methoxy-chromone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-chromenone5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-oneAC1NSUVVAIDS-071757CHEMBL511363DTXSID60195941FMEHGPQTMOPUGM-UHFFFAOYSA-NFlavone, 4',5,7-trihydroxy-3,3'-dimethoxy-Flavone, 4',5,7-trihydroxy-3,3'-dimethoxy- (8CI)Flavone,5,7-trihydroxy-3,3'-dimethoxy-J03N0KJ42ILMPK12112752NSC 254669Quercetin 3,3'-dimethyl etherQuercetin-3,3'-dimethyl etherQuercetin-3,3-dimethyl etherSCHEMBL1252850UNII-J03N0KJ42I

Cross References

Trusted external identifiers retained for this final record.

Cas

4382-17-6

Herb

HBIN007192HBIN041503HBIN041709

Npass

NPC279989

Tcmid

24034409596401

Tcmsp

MOL004961

Sym Map

SMIT06792SMIT15174SMIT18503

Pub Chem

5316900

Tcmbank

TCMBANKIN061591

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3

Mol Wt

330.292

Cas Id

4382-17-6

Smiles

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O

Mol Log P

2.594000000000002

Version

v1,v2

In Ch Ikey

FMEHGPQTMOPUGM-UHFFFAOYSA-N

Ob Score

46.44946.44938846.4493884

Suppress

Num Hdonors

Drug Likeness

0.677

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O

Molecule Weight

330.31

Canonical Smiles

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O

Herb Alias Names

Quercetin 3,3'-dimethyl ether4382-17-63,3'-Di-O-methylquercetin3,3'-DimethylquercetinQuercetin-3,3-dimethyl ether3,3'-Dimethoxyquercetin5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one5,7,4'-Trihydroxy-3,3'-dimethoxyflavoneFlavone, 4',5,7-trihydroxy-3,3'-dimethoxy-NSC 254669

Molecular Weight

330.29 g/mol

Molecular Formula

C17H14O7

Molecular Formula

C17H14O7

Num Rotatable Bonds