IngredientID 16105

Daidzein-4,7-diglucoside

C27H30O14

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Herb: 12Ingredient: 1Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16105
Core Entity Id: 21069
Source Entity Count: 1
Preferred Name: Daidzein-4,7-diglucoside
Name En
Pubchem Id: 131751509
Smiles Canonical: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Formula: C27H30O14
Molecular Weight: 578.5230
Inchikey: VWEWSCDQMVNOJP-IPOZFMEPSA-N
Inchi: InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Cas Id: 53681-67-7
Ob Score: 47.2748
Mol Logp: -2.1826
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Daidzein 4',7-Diglucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Daidzein 4',7-Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Daidzein 4',7-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Daidzein-4,7-diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Daidzein-4,7-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

daidzein 4',7-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

葛根;甘葛藤根

Role

TCM_name

Source

TCMBank

Preferred

Name

GE GEN;GAN GE TENG GEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lobed Kudzuvine Root ;Thomson Kudzuvine Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-

Role

alias

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

53681-67-7

Role

alias

Source

HERB_v2

Preferred

Name

53681-67-7

Role

alias

Source

itcmdb_public

Preferred

Name

53681-67-7

Role

alias

Source

TCMBank

Preferred

Name

7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

DTXSID00201934

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00201934

Role

alias

Source

HERB_v2

Preferred

Name

Daidzein 4',7-diglucoside

Role

alias

Source

TCMBank

Preferred

Name

Daidzein 7,4'-di-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Daidzein 7,4'-di-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Daidzein-4,7-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

daidzein-4',7-diglucoside

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Daidzein 4',7-Diglucoside葛根;甘葛藤根GE GEN;GAN GE TENG GENLobed Kudzuvine Root ;Thomson Kudzuvine Root4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-53681-67-77-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphenyl]chromone7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-3-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]-4-chromenoneDTXSID00201934Daidzein 7,4'-di-O-glucosidedaidzein-4',7-diglucoside

Cross References

Trusted external identifiers retained for this final record.

Cas

53681-67-7

Herb

HBIN022578HBIN022579

Tcmid

4604

Tcmsp

MOL003629

Sym Map

SMIT05669SMIT14887

Pub Chem

131751509171292

Tcmbank

TCMBANKIN004272TCMBANKIN030208TCMBANKIN051249

Etcm Ingredient

Daidzein 4',7-diglucosideDaidzein-4,7'-diglucosideDaidzein-4,7-diglucoside

Itcmdb Generated

ITX-INGREDIENT-66CBC0722D2DITX-INGREDIENT-6816B7EDC480ITX-INGREDIENT-8995C31FB97DITX-INGREDIENT-D5DB53CB1624

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

Mol Wt

578.5230000000004

Cas Id

53681-67-7

Smiles

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O ([H])O[H])O4)c([H])c3[H])C5=O)c5c([H])c1[H]

Mol Log P

-2.182599999999999

Version

v1,v2

In Ch Ikey

VWEWSCDQMVNOJP-IPOZFMEPSA-N

Ob Score

47.2748326347.27483347.275

Suppress

Tcm Name

葛根;甘葛藤根

Tcm Name2

GE GEN;GAN GE TENG GEN

Mol2 Path

/TCM_database/2003_3d_all/1885.mol2

Reference

2, 660

Num Hdonors

Tcm Name En

Lobed Kudzuvine Root ;Thomson Kudzuvine Root

Drug Likeness

0.149

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

Molecule Weight

578.57

Canonical Smiles

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

Herb Alias Names

53681-67-7daidzein-4',7-diglucoside7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-oneDTXSID00201934Daidzein 7,4'-di-O-glucoside4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-Daidzein 4',7-diglucoside7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one7-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one

Molecular Weight

578.160

Molecular Weight

578.5 g/mol578.52

Molecule Formula

C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C27H30O14

Molecular Formula

C27H30O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0010.0020.003

Quantitative Estimate Of Drug Likeness（Qed）

0.149