IngredientID 23455

Paeonoside

C15H20O8

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23455
Core Entity Id: 29254
Source Entity Count: 1
Preferred Name: Paeonoside
Name En
Pubchem Id: 139031092
Smiles Canonical: C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@ ]([H])(O[H])[C@@]5([H])O[H])c([H])c4O[H])=O
Molecular Formula: C15H20O8
Molecular Weight: 328.3170
Inchikey: AVIUTYMRHHBXPB-UXXRCYHCSA-N
Inchi: InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1
Isomeric Smiles: C1=CC(=CC=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[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id: 25615-14-9
Ob Score: 14.1320
Mol Logp: -0.9235
Num H Donors: 10
Num H Acceptors: 16
Num Rotatable Bonds: 5
Drug Likeness: 0.1300
Polar Surface Area: 266.0000
Molecular Volume: 362.0000
Alogp: -2.0000

Names

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

Name

Kaempferol-3

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

KaemPferol-3

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kaempferol 7-o-beta-d-(2-o-beta-d-glucosyl)glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol 7-o-beta-d-(2-o-beta-d-glucosyl)glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-3

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Kaempferol-3,7-Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kaempferol-3,7-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kaempferol-3,7-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Kaempferol-3,7-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paeonoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Paeonoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Paeonoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

kaempferol-3,7-diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

paeonoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

paeonoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

木贼

Role

TCM_name

Source

TCMBank

Preferred

Name

问荆;木贼;林问荆;草问荆;骨节草

Role

TCM_name

Source

TCMBank

Preferred

Name

WEN JING;GU JIE CAO;CAO WEN JING;LIN WEN JING;MU ZEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bottle-brush;Marsh Horsetail;Meadaw Horsetail;Forest Horsetail;Common Scouring Rush

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Equisetum hiemale

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone

Role

alias

Source

itcmdb_public

Preferred

Name

1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone

Role

alias

Source

HERB_v2

Preferred

Name

1SL009I82F

Role

alias

Source

HERB_v2

Preferred

Name

1SL009I82F

Role

alias

Source

itcmdb_public

Preferred

Name

2-Acetyl-5-methoxyphenyl beta-D-Glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

2-Acetyl-5-methoxyphenyl beta-D-Glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

20309-70-0

Role

alias

Source

TCMBank

Preferred

Name

20309-70-0

Role

alias

Source

HERB_v2

Preferred

Name

20309-70-0

Role

alias

Source

itcmdb_public

Preferred

Name

25615-14-9

Role

alias

Source

HERB_v2

Preferred

Name

25615-14-9

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

7-O-diglucoside

Role

alias

Source

TCMBank

Preferred

Name

A-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DNQ

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DNQ

Role

alias

Source

itcmdb_public

Preferred

Name

Astragalin 7-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Astragalin 7-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

C10717

Role

alias

Source

HERB_v2

Preferred

Name

C10717

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67928

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:67928

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7892

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:7892

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1079881

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1079881

Role

alias

Source

itcmdb_public

Preferred

Name

Ethanone, 1-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-

Role

alias

Source

itcmdb_public

Preferred

Name

Ethanone, 1-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3,7-di-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3,7-di-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol 3,7-diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol 3,7-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3,7-di-O-

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3,7-di-O-|A-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Kaempferol-3-O-beta-D-glucosyl-7-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Kaempferol-3-O-beta-D-glucosyl-7-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Paeonoside

Role

alias

Source

TCMBank

Preferred

Name

Q23069148

Role

alias

Source

HERB_v2

Preferred

Name

Q23069148

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol-3,7-di-O-beta-D-glucoside

Role

alias

Source

TCMBank

Preferred

Name

kaempferol-3,7-diglucoside

Role

alias

Source

TCMBank

Preferred

Name

kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Kaempferol-3Kaempferol 7-o-beta-d-(2-o-beta-d-glucosyl)glucosideKaempferol-3,7-Diglucoside木贼问荆;木贼;林问荆;草问荆;骨节草WEN JING;GU JIE CAO;CAO WEN JING;LIN WEN JING;MU ZEIBottle-brush;Marsh Horsetail;Meadaw Horsetail;Forest Horsetail;Common Scouring RushEquisetum hiemale1-(4-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone1SL009I82F2-Acetyl-5-methoxyphenyl beta-D-Glucopyranoside20309-70-025615-14-95-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one7-O-diglucosideA-glucosideAC1L9DNQAstragalin 7-O-beta-D-glucopyranosideC10717CHEBI:67928CHEBI:7892CHEMBL1079881Ethanone, 1-[2-(beta-D-glucopyranosyloxy)-4-methoxyphenyl]-Kaempferol 3,7-di-O-glucosideKaempferol 3,7-diglucosideKaempferol-3,7-di-O-Kaempferol-3,7-di-O-|A-glucosideKaempferol-3-O-beta-D-glucosyl-7-O-beta-D-glucosideQ23069148kaempferol-3,7-di-O-beta-D-glucosidekaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

25615-14-9

Herb

HBIN031755HBIN031767HBIN031955HBIN038629

Npass

NPC297987NPC31721

Tcmid

120401652339319

Tcmsp

MOL001915MOL007367MOL011521

Sym Map

SMIT00128SMIT12404SMIT16149

Tcm Id

20537207323594

Pub Chem

139031092442924448611453384347573755756325460

Tcmbank

TCMBANKIN014869TCMBANKIN025248TCMBANKIN052840TCMBANKIN058218

Etcm Ingredient

kaempferol-3,7-diglucosidepaeonoside

Itcmdb Generated

ITX-INGREDIENT-1A77BC3C5312ITX-INGREDIENT-54B0987D29BBITX-INGREDIENT-B9B29CDBFBE9ITX-INGREDIENT-D9BA990F0A9FITX-INGREDIENT-EEB04651331D

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21-,22-,23-,26-,27+/m1/s1

Mol Wt

328.317610.5210000000004

Cas Id

25615-14-9

Smiles

C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(c4c(O1)c([H])c(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@ ]([H])(O[H])[C@@]5([H])O[H])c([H])c4O[H])=OC1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OCC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)CO)O)O)Oc1([H])c(O[H])c(C(=O)C(O[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)=C(c3c([H])c([H])c(O[H])c([H])c3[H])O4)c4c([H])c1O[C@]([H])([C@]([H])(O[H])[C@@]([H])(O[H] )[C@]5([H])O[H])O[C@]5([H])C([H])([H])O[H]

37 Flag

C Count

Mol Log P

-0.9235-2.771399999999999

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

AVIUTYMRHHBXPB-UXXRCYHCSA-NXFFQVRFGLSBFON-DEFKTLOSSA-NXFFQVRFGLSBFON-FMHGSLEFSA-N

Ob Score

14.13214.13220714.132207323.4663.4664105683.466411

Suppress

Tcm Name

木贼问荆;木贼;林问荆;草问荆;骨节草

Tcm Name2

WEN JING;GU JIE CAO;CAO WEN JING;LIN WEN JING;MU ZEI

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/木贼/structure/kaempferol-3,7-diglucoside.mol2/TCM_database/2003_3d_all/4656.mol2

Reference

2, 660, 5508

Num Hdonors

104

Tcm Name En

Bottle-brush;Marsh Horsetail;Meadaw Horsetail;Forest Horsetail;Common Scouring RushEquisetum hiemale

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.130.511

Num Hacceptors

168

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C1=CC(=CC=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[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)OC1=CC(=CC=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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OCC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

Molecule Weight

610.57

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OCC(=O)C1=C(C=C(C=C1)OC)OC2C(C(C(C(O2)CO)O)O)O

Herb Alias Names

Q23069148

Molecular Weight

1030.260610.150

Molecular Volume

362

Molecular Weight

610.52611

Molecule Formula

C15H20O8C27H30O16

Molecular Formula

C27H30O16C47H50O26

Molecular Formula

C27H30O16

Molecular Formula

C15H20O8C27H30O16

Num Rotatable Bonds

Molecular Polar Surface Area

266

Fda Maximum Daily Dose (Fdamdd)

0.0010.017

Quantitative Estimate Of Drug Likeness（Qed）

0.1060.130