IngredientID 21886

Hyperin-2''-o-gallate

C28H24O16

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21886
Core Entity Id: 27511
Source Entity Count: 1
Preferred Name: Hyperin-2''-o-gallate
Name En
Pubchem Id: 5491814
Smiles Canonical: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
Molecular Formula: C28H24O16
Molecular Weight: 616.4840
Inchikey: FMQQLXJREAGPHS-OJWSHTDTSA-N
Inchi: InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21+,23+,24-,28+/m1/s1
Isomeric Smiles: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.4426
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 6
Drug Likeness: 0.1040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

"Hyperin-2""-O-gallate"

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hyperin-2''-O-Gallate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hyperin-2''-O-gallate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hyperin-2''-o-gallate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hyperin-2''-o-gallate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

猫眼草

Role

TCM_name

Source

TCMBank

Preferred

Name

MAO YAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Crescent-shaped Euphorbia

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

((2R,3R,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

53171-28-1

Role

alias

Source

HERB_v2

Preferred

Name

53171-28-1

Role

alias

Source

itcmdb_public

Preferred

Name

56508-10-2

Role

alias

Source

HERB_v2

Preferred

Name

56508-10-2

Role

alias

Source

itcmdb_public

Preferred

Name

A-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Hyperin 6''-gallate

Role

alias

Source

itcmdb_public

Preferred

Name

Hyperin 6''-gallate

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000271

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000271

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-(6-O-galloylgalactoside)

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-(6-O-galloylgalactoside)

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-(6''-galloyl)-

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-(6''-galloyl)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Quercetin 3-O-(6''-galloyl)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-(6''-galloyl)-|A-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-(6-O-galloyl)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Quercetin 3-O-(6-O-galloyl)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

"Hyperin-2""-O-gallate"猫眼草MAO YAN CAOCrescent-shaped Euphorbia((2R,3R,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate53171-28-156508-10-2A-D-galactopyranosideHyperin 6''-gallateMEGxp0_000271Quercetin 3-(6-O-galloylgalactoside)Quercetin 3-O-(6''-galloyl)-Quercetin 3-O-(6''-galloyl)-beta-D-galactopyranosideQuercetin 3-O-(6''-galloyl)-|A-D-galactopyranosideQuercetin 3-O-(6-O-galloyl)-beta-D-galactopyranoside[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN029832

Npass

NPC27973

Tcmid

10887

Sym Map

SMIT24560

Pub Chem

5491814

Tcmbank

TCMBANKIN042749

Etcm Ingredient

"Hyperin-2""-O-gallate"

Itcmdb Generated

ITX-INGREDIENT-4E087DAEFE6CITX-INGREDIENT-B7ADD1870A76

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21+,23+,24-,28+/m1/s1

Mol Wt

616.4840000000007

Mol Log P

0.4426000000000015

Version

In Ch Ikey

FMQQLXJREAGPHS-OJWSHTDTSA-N

Suppress

Tcm Name

猫眼草

Tcm Name2

MAO YAN CAO

Mol2 Path

/TCM_database/2007_3d_all/10888.mol2

Reference

660, 4445

Num Hdonors

Tcm Name En

Crescent-shaped Euphorbia

Drug Likeness

0.104

Num Hacceptors

Isomeric Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O

Canonical Smiles

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O

Herb Alias Names

53171-28-1Quercetin 3-O-(6''-galloyl)-beta-D-galactopyranoside[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate56508-10-2((2R,3R,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoateHyperin 6''-gallateQuercetin 3-(6-O-galloylgalactoside)MEGxp0_000271Quercetin 3-O-(6''-galloyl)-|A-D-galactopyranosideQuercetin 3-O-(6-O-galloyl)-beta-D-galactopyranoside

Molecular Weight

616.110

Molecular Formula

C28H24O16

Molecular Formula

C28H24O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.020

Quantitative Estimate Of Drug Likeness（Qed）

0.104