IngredientID 29358

Pentagalloylglucose

C41H32O26

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29358
Core Entity Id: 35816
Source Entity Count: 1
Preferred Name: Pentagalloylglucose
Name En
Pubchem Id: 65238
Smiles Canonical: [C@]1([H])(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])=O)[C@@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])O[C@@]([H])(OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@]([H])(OC(c5c([H])c(O[H])c(O[ H])c(O[H])c5[H])=O)[C@@]1([H])OC(c6c([H])c(O[H])c(O[H])c(O[H])c6[H])=O
Molecular Formula: C41H32O26
Molecular Weight: 940.6810
Inchikey: QJYNZEYHSMRWBK-NIKIMHBISA-N
Inchi: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
Isomeric Smiles: C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
Cas Id
Ob Score: 3.0137
Mol Logp: 1.6861
Num H Donors: 15
Num H Acceptors: 26
Num Rotatable Bonds: 11
Drug Likeness: 0.0510
Polar Surface Area: 444.0000
Molecular Volume: 538.0000
Alogp: 4.0000

Names

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

Name

1,2,3,4,6-O-Pentagalloylglucose

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,4,6-O-Pentagalloylglucose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,4,6-O-pentagalloylglucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,2,3,4,6-o-pentagalloylglucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,4,6-o-pentagalloylglucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,4,6-penta-O-galloyl-beta-D-glucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

1,2,3,4,6-penta-O-galloyl-beta-D-glucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pentagalloylglucose

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pentagalloylglucose

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pentagalloylglucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pentagalloylglucose

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

pentagalloylglucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

赤芍

Role

TCM_name

Source

TCMBank

Preferred

Name

Paeonia lactiflora

Role

TCM_name2

Source

TCMBank

Preferred

Name

Radix Paeoniae Rubra

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2,3,4,6-Penta-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-Penta-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-Pentagalloylglucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-Pentagalloylglucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-Pgg

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-Pgg

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-o-Pentagalloylglucose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-o-Pentagalloylglucose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,4,6-penta-o-galloyl-beta-d-glucoside

Role

alias

Source

TCMBank

Preferred

Name

14937-32-7

Role

alias

Source

itcmdb_public

Preferred

Name

14937-32-7

Role

alias

Source

HERB_v2

Preferred

Name

Pentagalloyl glucose

Role

alias

Source

itcmdb_public

Preferred

Name

Pentagalloylglucose

Role

alias

Source

HERB_v2

Preferred

Name

beta-Penta-O-galloyl-glucose

Role

alias

Source

HERB_v2

Preferred

Name

beta-Penta-O-galloyl-glucose

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

4.清热凉血药(6-6)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and blood-cooling medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

6-Penta-O-galloyl-b -D-glucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1,2,3,4,6-penta-o-galloyl-bata-d-glucose

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

核桃仁;白芍

Role

TCM_name

Source

TCMBank

Preferred

Name

Juglans regia;Paeonia lactiflora

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2,3,4,6-penta-o-galloyl-beta-D-glucopyranose

Role

alias

Source

TCMBank

Preferred

Name

penta-O-galloyl-beta-D-glucose

Role

alias

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

1,2,3,4,6-pentagalloylglucose

Role

preferred

Source

TCMBank

Preferred

Yes

Name

牡丹皮;附球菌属;白芍;白蔹;尖头木兰;纤细老鹳草;日本萍蓬草;蔷薇;柳叶菜科;油柑叶;盐肤木属;赤芍药;白芍;没食子;诃子;挪威槭;牡丹皮

Role

TCM_name

Source

TCMBank

Preferred

Name

MU DAN PI;Epilobium sp. (Onagraceae);BAI SHAO;BAI LIAN;JIAN JIAN MU LAN;XIAN XI LAO GUAN CAO;RI BEN PING PENG CAO;Rosa sp;Fuchsia sp. (Onagraceae);YOU GAN YE;Rhus sp;Cotinus sp.;CHI SHAO YAO;BAI SHAO;MO SHI ZI;HE ZI;NUO WEI QI;MU DAN PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Subshrubby Peony Bark;Common Peony;Japanese Ampelopsis;Cucumber-tree;Robert Cranesbill;Japanese Cowlily*;Emblic Leafflower Leaf;Common Peony (wiId);Common Peony;Aleppo Gall (Galla Halepensis);Medicine Terminalia;Norway Maple;Subshrubby Peony Bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1, 2, 3, 4, 6-pentagalloylglucose

Role

alias

Source

TCMBank

Preferred

Name

AC1L9JR6

Role

alias

Source

TCMBank

Preferred

Name

DB03208

Role

alias

Source

TCMBank

Preferred

Name

ZINC169301047

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Name

[(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,3,4,6-O-Pentagalloylglucose1,2,3,4,6-penta-O-galloyl-beta-D-glucose1,2,3,4,6-penta-o-galloyl-beta-d-glucoside赤芍Paeonia lactifloraRadix Paeoniae Rubra1,2,3,4,6-Pentagalloylglucose1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose1,2,3,4,6-Pgg1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose14937-32-7Pentagalloyl glucosebeta-Penta-O-galloyl-glucose2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal6-Penta-O-galloyl-b -D-glucose1,2,3,4,6-penta-o-galloyl-bata-d-glucose核桃仁;白芍Juglans regia;Paeonia lactiflorapenta-O-galloyl-beta-D-glucose13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal牡丹皮;附球菌属;白芍;白蔹;尖头木兰;纤细老鹳草;日本萍蓬草;蔷薇;柳叶菜科;油柑叶;盐肤木属;赤芍药;白芍;没食子;诃子;挪威槭;牡丹皮MU DAN PI;Epilobium sp. (Onagraceae);BAI SHAO;BAI LIAN;JIAN JIAN MU LAN;XIAN XI LAO GUAN CAO;RI BEN PING PENG CAO;Rosa sp;Fuchsia sp. (Onagraceae);YOU GAN YE;Rhus sp;Cotinus sp.;CHI SHAO YAO;BAI SHAO;MO SHI ZI;HE ZI;NUO WEI QI;MU DAN PISubshrubby Peony Bark;Common Peony;Japanese Ampelopsis;Cucumber-tree;Robert Cranesbill;Japanese Cowlily*;Emblic Leafflower Leaf;Common Peony (wiId);Common Peony;Aleppo Gall (Galla Halepensis);Medicine Terminalia;Norway Maple;Subshrubby Peony Bark1, 2, 3, 4, 6-pentagalloylglucoseAC1L9JR6DB03208ZINC169301047[(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate[(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas

14937-32-752238-31-060768-30-1

Herb

HBIN000571HBIN000576HBIN000577HBIN039151HBIN000573

Npass

NPC104222NPC248294

Tcmid

168232349124719347173479241444

Tcmsp

MOL006846MOL006933MOL009092

Sym Map

SMIT01561SMIT02617SMIT08397SMIT10273SMIT18680SMIT20074

Tcm Id

16236962396619946994899499662

Pub Chem

65238

Tcmbank

TCMBANKIN010663TCMBANKIN015527TCMBANKIN037224TCMBANKIN014717TCMBANKIN050532TCMBANKIN056899TCMBANKIN058070

Etcm Ingredient

1,2,3,4,6-O-pentagalloylglucose1,2,3,4,6-penta-O-galloyl-beta-D-glucosePentagalloylglucose1,2,3,4,6-penta-o-galloyl-bata-d-glucose1,2,3,4,6-Pentagalloylglucose

Itcmdb Generated

ITX-INGREDIENT-060977D9A5EFITX-INGREDIENT-06A711FAE956ITX-INGREDIENT-085D6651D75EITX-INGREDIENT-08CE19FEBCB8ITX-INGREDIENT-9D2C9C5081AFITX-INGREDIENT-BA4532507559ITX-INGREDIENT-A2870D8B34F3ITX-INGREDIENT-53DB617A5B2FITX-INGREDIENT-8E5D3C227E80ITX-INGREDIENT-F972C30650B6ITX-INGREDIENT-FE4FC3AF9CB2

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

Mol Wt

940.6810000000006

Smiles

[C@]1([H])(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])=O)[C@@]([H])(C([H])([H])OC(=O)c3c([H])c(O[H])c(O[H])c(O[H])c3[H])O[C@@]([H])(OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@]([H])(OC(c5c([H])c(O[H])c(O[ H])c(O[H])c5[H])=O)[C@@]1([H])OC(c6c([H])c(O[H])c(O[H])c(O[H])c6[H])=Oc1(O[H])c([H])c(C(=O)O[C@@]2([H])[C@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@@]([H])(OC(=O)c4c([H])c(O[H])c(O[H])c(O[H])c4[H])[C@]([H])(OC(=O)c5c([H])c(O[H])c(O[H])c(O[H])c5[H])O[C@]2([H])C( [H])([H])OC(=O)c6c([H])c(O[H])c(O[H])c(O[H])c6[H])c([H])c(O[H])c1O[H]

37 Flag

C Count

Mol Log P

1.686100000000002

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

QJYNZEYHSMRWBK-NIKIMHBISA-N

Ob Score

3.0137206923.0147.796

Suppress

Tcm Name

牡丹皮赤芍

Tcm Name2

Paeonia lactiflora

Mol2 Path

/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/牡丹皮/structure/1,2,3,4,6-penta-O-galloyl-beta-D-glucose.mol2/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/pentagalloylglucose.mol2

Reference

391, 2, 658, 660, 4205, 4695,5501

Num Hdonors

Tcm Name En

Paeonia suffruticosaRadix Paeoniae Rubra

Level1 Name

2.清热药(64-64)

Level2 Name

4.清热凉血药(6-6)

Num H Donors

Drug Likeness

0.051

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and blood-cooling medicinal

Isomeric Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

Molecule Weight

940.72

Num H Acceptors

Canonical Smiles

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

Herb Alias Names

Pentagalloylglucose14937-32-7Pentagalloyl glucose1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose1,2,3,4,6-Pentagalloylglucose1,2,3,4,6-Penta-O-galloyl-beta-D-glucosebeta-Penta-O-galloyl-glucose1,2,3,4,6-Pgg1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose

Molecular Weight

940.120

Molecular Volume

538542

Molecular Weight

0941

Molecule Formula

C41H32O26

Molecular Formula

C41H32O26

Molecular Formula

C41H32O26

Molecular Formula

C41H32O26

Num Rotatable Bonds

Molecular Polar Surface Area

444

Fda Maximum Daily Dose (Fdamdd)

0.0030.004

Quantitative Estimate Of Drug Likeness（Qed）

0.051