IngredientID 14370

Chrysoobtusin glucoside

C25H28O12

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Herb: 3Ingredient: 1Target: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14370
Core Entity Id: 19139
Source Entity Count: 1
Preferred Name: Chrysoobtusin glucoside
Name En
Pubchem Id: 442730
Smiles Canonical: CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC
Molecular Formula: C25H28O12
Molecular Weight: 520.4870
Inchikey: QBFJCZWBSLFTEE-UWBHIVAPSA-N
Inchi: InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1
Isomeric Smiles: CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC
Cas Id
Ob Score
Mol Logp: -0.0165
Num H Donors: 4
Num H Acceptors: 12
Num Rotatable Bonds: 7
Drug Likeness: 0.3290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Chrysoobtusin Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chrysoobtusin glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Chrysoobtusin glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chrysoobtusin glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chrysoobtusin glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

钝叶决明

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE JUE MING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Obtuseleaf Senna*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

HERB_v2

Preferred

Name

1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

1,6,7,8-Tetramethoxy-2-(beta-D-glucopyranosyloxy)-3-methylanthracene-9,10-dione

Role

alias

Source

TCMBank

Preferred

Name

96820-54-1

Role

alias

Source

itcmdb_public

Preferred

Name

96820-54-1

Role

alias

Source

HERB_v2

Preferred

Name

96820-54-1

Role

alias

Source

TCMBank

Preferred

Name

AC1L9DB5

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9DB5

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9DB5

Role

alias

Source

TCMBank

Preferred

Name

C10313

Role

alias

Source

HERB_v2

Preferred

Name

C10313

Role

alias

Source

itcmdb_public

Preferred

Name

C10313

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3685

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:3685

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:3685

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL465439

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL465439

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL465439

Role

alias

Source

TCMBank

Preferred

Name

Chryso-obtusin glucoside

Role

alias

Source

TCMBank

Preferred

Name

Chryso-obtusin glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Chryso-obtusin glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20331929

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20331929

Role

alias

Source

TCMBank

Preferred

Name

DTXSID20331929

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106163

Role

alias

Source

itcmdb_public

Preferred

Name

Q27106163

Role

alias

Source

HERB_v2

Preferred

Name

gluco-chrysoobtusin

Role

alias

Source

HERB_v2

Preferred

Name

gluco-chrysoobtusin

Role

alias

Source

TCMBank

Preferred

Name

gluco-chrysoobtusin

Role

alias

Source

itcmdb_public

Preferred

Name

炖叶决明;决明子

Role

TCM_name

Source

TCMBank

Preferred

Name

DUN YE JUE MING;JUE MING ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Obtuseleaf Senna* ;Sickle Senna Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

钝叶决明DUN YE JUE MINGObtuseleaf Senna*1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione1,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-9,10-dione1,6,7,8-Tetramethoxy-2-(beta-D-glucopyranosyloxy)-3-methylanthracene-9,10-dione96820-54-1AC1L9DB5C10313CHEBI:3685CHEMBL465439Chryso-obtusin glucosideDTXSID20331929Q27106163gluco-chrysoobtusin炖叶决明;决明子DUN YE JUE MING;JUE MING ZIObtuseleaf Senna* ;Sickle Senna Seed

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN020473

Npass

NPC146803

Tcmid

307733613

Sym Map

SMIT14661SMIT19135

Pub Chem

442730

Tcmbank

TCMBANKIN048051TCMBANKIN055416

Etcm Ingredient

Chrysoobtusin glucoside

Itcmdb Generated

ITX-INGREDIENT-36C566DB2BDEITX-INGREDIENT-CB20F2F2D652

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C25H28O12/c1-9-6-10-14(18(29)15-11(16(10)27)7-12(32-2)22(33-3)24(15)35-5)23(34-4)21(9)37-25-20(31)19(30)17(28)13(8-26)36-25/h6-7,13,17,19-20,25-26,28,30-31H,8H2,1-5H3/t13-,17-,19+,20-,25+/m1/s1

Mol Wt

520.4870000000004

Smiles

c1(C([H])([H])[H])c([H])c(C(=O)c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2OC([H])([H])[H])c2C3=O)c3c(OC([H])([H])[H])c1O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H ])O[H])O4

Mol Log P

-0.01648000000000116

Version

v1,v2

In Ch Ikey

QBFJCZWBSLFTEE-UWBHIVAPSA-N

Suppress

Tcm Name

钝叶决明

Tcm Name2

DUN YE JUE MING

Mol2 Path

/TCM_database/2007_3d_all/03613.mol2

Reference

658

Num Hdonors

Tcm Name En

Obtuseleaf Senna*

Drug Likeness

0.329

Num Hacceptors

Isomeric Smiles

CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC

Canonical Smiles

CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC

Herb Alias Names

Chryso-obtusin glucosidegluco-chrysoobtusin96820-54-1CHEBI:3685CHEMBL465439C103131,2,3,8-tetramethoxy-6-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dioneAC1L9DB5DTXSID20331929Q27106163

Molecular Weight

520.160

Molecular Weight

520.5 g/mol

Molecule Formula

C25H28O12

Molecular Formula

C25H28O12

Molecular Formula

C25H28O12

Molecular Formula

C25H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.030

Quantitative Estimate Of Drug Likeness（Qed）

0.329