IngredientID 6943

Diosmetin-7-glucoside

C22H22O11

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Herb: 5Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6943
Core Entity Id: 10898
Source Entity Count: 1
Preferred Name: Diosmetin-7-glucoside
Name En
Pubchem Id: 11016019
Smiles Canonical: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula: C22H22O11
Molecular Weight: 462.4070
Inchikey: WKUHPOMCLBLCOV-MIUGBVLSSA-N
Inchi: InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Isomeric Smiles: COC1=C(C=C(C=C1)C2=CC(=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
Cas Id
Ob Score: 28.0750
Mol Logp: 0.0585
Num H Donors: 6
Num H Acceptors: 11
Num Rotatable Bonds: 5
Drug Likeness: 0.3020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Diosmetin 7-O--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Diosmetin 7-O-Β-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Diosmetin 7-O-β-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Diosmetin 7-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Diosmetin 7-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Diosmetin-7-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Diosmetin-7-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

diosmetin-7-O-β-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

diosmetin-7-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

20126-59-4

Role

alias

Source

HERB_v2

Preferred

Name

20126-59-4

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-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

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL488001

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL488001

Role

alias

Source

HERB_v2

Preferred

Name

Diosmetin 7-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Diosmetin 7-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Diosmetin 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Diosmetin 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Diosmetin-7-O-

Role

alias

Source

HERB_v2

Preferred

Name

Diosmetin-7-O-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Diosmetol 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Diosmetol 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Eridictiol

Role

alias

Source

itcmdb_public

Preferred

Name

Eridictiol

Role

alias

Source

HERB_v2

Preferred

Name

Flavone, 3',5,7-trihydroxy-4'-methoxy-, 7-.beta.-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Flavone, 3',5,7-trihydroxy-4'-methoxy-, 7-.beta.-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

X641V68UOZ

Role

alias

Source

HERB_v2

Preferred

Name

X641V68UOZ

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-OneDiosmetin 7-O--beta-D-glucopyranosideDiosmetin 7-O-Β-D-GlucopyranosideDiosmetin 7-o-beta-d-glucopyranosidediosmetin-7-O-β-D-glucopyranoside20126-59-45-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenoneA-D-glucopyranosideCHEMBL488001Diosmetin 7-O-glucosideDiosmetin-7-O-Diosmetin-7-O-|A-D-glucopyranosideDiosmetol 7-glucosideEridictiolFlavone, 3',5,7-trihydroxy-4'-methoxy-, 7-.beta.-D-glucopyranosideX641V68UOZ

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011577HBIN024185HBIN024187HBIN024188

Npass

NPC22832

Tcmid

396336452

Tcmsp

MOL007174

Sym Map

SMIT08659SMIT15187

Tcm Id

21976

Pub Chem

110160195378562

Tcmbank

TCMBANKIN005464TCMBANKIN009287TCMBANKIN034876TCMBANKIN061492

Etcm Ingredient

Diosmetin 7-O--beta-D-glucopyranosidediosmetin-7-O-β-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-7ED68FC81EDDITX-INGREDIENT-82EAD3B1F69CITX-INGREDIENT-C8B385327F84ITX-INGREDIENT-D0625B610DDD

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C22H22O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

Mol Wt

462.4070000000001

Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Mol Log P

0.05849999999999989

Version

v1,v2

In Ch Ikey

WKUHPOMCLBLCOV-MIUGBVLSSA-N

Ob Score

28.07528.07501528.0750152

Suppress

Tcm Name

野菊花

Tcm Name2

YE JU HUA

Mol2 Path

/TCM_database/2007_3d_all/06453.mol2

Reference

4214

Num Hdonors

Tcm Name En

Indian Wild Chrysanthemum Flower

Drug Likeness

0.302

Num Hacceptors

Isomeric Smiles

COC1=C(C=C(C=C1)C2=CC(=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

Molecule Weight

462.44

Canonical Smiles

COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O

Herb Alias Names

20126-59-4diosmetin-7-o-beta-d-glucopyranosideDiosmetol 7-glucosideDiosmetin 7-O-beta-D-glucopyranosideEridictiolDiosmetin 7-O-glucosideDiosmetin-7-O-|A-D-glucopyranosideCHEMBL488001X641V68UOZFlavone, 3',5,7-trihydroxy-4'-methoxy-, 7-.beta.-D-glucopyranoside

Molecular Weight

462.120

Molecular Weight

0462.4 g/mol

Molecule Formula

C22H22O11

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Molecular Formula

C22H22O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0270.056

Quantitative Estimate Of Drug Likeness（Qed）

0.302