IngredientID 31257

Quercetagitrin

C21H20O13

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31257
Core Entity Id: 37929
Source Entity Count: 1
Preferred Name: Quercetagitrin
Name En
Pubchem Id: 5320826
Smiles Canonical: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O
Molecular Formula: C21H20O13
Molecular Weight: 480.3780
Inchikey: IDTDRZPBDLMCLB-HSOQPIRZSA-N
Inchi: InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O
Cas Id: 548-75-4
Ob Score: 2.8445
Mol Logp: -0.8333
Num H Donors: 9
Num H Acceptors: 13
Num Rotatable Bonds: 4
Drug Likeness: 0.2080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Quercetagitrin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Quercetagitrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Quercetagitrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Quercetagitrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Quercetagitrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Quercetagitrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

4DX1W79Z8Y

Role

alias

Source

HERB_v2

Preferred

Name

4DX1W79Z8Y

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

548-75-4

Role

alias

Source

HERB_v2

Preferred

Name

548-75-4

Role

alias

Source

TCMBank

Preferred

Name

548-75-4

Role

alias

Source

itcmdb_public

Preferred

Name

QUECCETAGITRIN

Role

alias

Source

itcmdb_public

Preferred

Name

QUECCETAGITRIN

Role

alias

Source

HERB_v2

Preferred

Name

Quercetagetin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetagetin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetagetin-7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetagetin-7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

UNII-4DX1W79Z8Y

Role

alias

Source

HERB_v2

Preferred

Name

UNII-4DX1W79Z8Y

Role

alias

Source

itcmdb_public

Preferred

Name

quercetagitrin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone4DX1W79Z8Y4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,6-trihydroxy-548-75-4QUECCETAGITRINQuercetagetin 7-glucosideQuercetagetin-7-O-glucosideUNII-4DX1W79Z8Y

Cross References

Trusted external identifiers retained for this final record.

Cas

548-75-4

Herb

HBIN041494

Npass

NPC245014

Tcmid

18301

Tcmsp

MOL013015

Sym Map

SMIT13721

Tcm Id

23752

Pub Chem

5320826

Tcmbank

TCMBANKIN045206

Etcm Ingredient

Quercetagitrin

Itcmdb Generated

ITX-INGREDIENT-D4497A00C157

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1

Mol Wt

480.3780000000001

Cas Id

548-75-4

Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O

Mol Log P

-0.8333000000000002

Version

v1,v2

In Ch Ikey

IDTDRZPBDLMCLB-HSOQPIRZSA-N

Ob Score

2.8445332.8445331542.845

Suppress

Mol2 Path

/TCM_database/2007_3d_all/18316.mol2

Reference

6, 660, 5318.

Num Hdonors

Drug Likeness

0.208

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O

Molecule Weight

480.41

Canonical Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O)O

Herb Alias Names

Quercetagetin-7-O-glucoside548-75-44DX1W79Z8Y2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneQuercetagetin 7-O-glucoside4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(.beta.-D-glucopyranosyloxy)-3,5,6-trihydroxy-Quercetagetin 7-glucosideUNII-4DX1W79Z8YQUECCETAGITRIN

Molecular Weight

480.090

Molecular Weight

480.38

Molecular Formula

C21H20O13

Molecular Formula

C21H20O13

Molecular Formula

C21H20O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.208