ITCMDBv1
IngredientID 20500

Gch

C26H43NO6

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Herb: 4Ingredient: 1Target: 13Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20500
Core Entity Id
25968
Source Entity Count
1
Preferred Name
Gch
Name En
Pubchem Id
10140
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])( [H])C2([H])[H])[C@@]23[H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula
C26H43NO6
Molecular Weight
465.6310
Inchikey
RFDAIACWWDREDC-FRVQLJSFSA-N
Inchi
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
Isomeric Smiles
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Cas Id
475-31-0
Ob Score
9.6489
Mol Logp
2.5649
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.4100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Glycocholic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
GCH
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gch
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gch
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gch
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycocholicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycocholicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycocholicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glycocholicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛黄; 牛胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU HUANG; NIU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cow-bezoar (Ox-gallstone); Ox Gall
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1E70B411-C2D8-4FBD-8281-9EAFF88C8C66
Role
alias
Source
HERB_v2
Preferred
No
Name
1E70B411-C2D8-4FBD-8281-9EAFF88C8C66
Role
alias
Source
itcmdb_public
Preferred
No
Name
475-31-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
475-31-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016000273
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS016000273
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL411070
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL411070
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2047436
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2047436
Role
alias
Source
itcmdb_public
Preferred
No
Name
G59NX3I3RT
Role
alias
Source
HERB_v2
Preferred
No
Name
G59NX3I3RT
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-choloyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycine, N-choloyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N-CHOLYLGLYCINE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-CHOLYLGLYCINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Choloylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Choloylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1688744
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1688744
Role
alias
Source
itcmdb_public
Preferred
No
Name
glycocholate
Role
alias
Source
HERB_v2
Preferred
No
Name
glycocholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
glycocholic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Glycocholic AcidGlycocholicacid牛黄; 牛胆NIU HUANG; NIU DANCow-bezoar (Ox-gallstone); Ox Gall1E70B411-C2D8-4FBD-8281-9EAFF88C8C66475-31-0AKOS016000273CHEMBL411070CholylglycineDTXSID2047436G59NX3I3RTGlycine, N-choloyl-N-CHOLYLGLYCINEN-CholoylglycineSCHEMBL1688744glycocholate

Cross References

Trusted external identifiers retained for this final record.

Cas
475-31-0
Herb
HBIN027403HBIN028146
Npass
NPC171698NPC288680
Tcmid
256508822
Tcmsp
MOL008848
Sym Map
SMIT10067SMIT15648SMIT24283
Pub Chem
1014045109806
Tcmbank
TCMBANKIN052130TCMBANKIN059333
Etcm Ingredient
GCH
Itcmdb Generated
ITX-INGREDIENT-29C5BC545B67ITX-INGREDIENT-8C6F2E502724ITX-INGREDIENT-9453FF722C4E

Attributes

Merged source attributes and domain-specific metadata.

Type
Metabolic ingredientsOther ingredients
In Ch I
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18?,19?,20-,21+,24?,25+,26-/m1/s1
Mol Wt
465.6310000000003
Cas Id
475-31-0
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])( [H])C2([H])[H])[C@@]23[H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Mol Log P
2.564900000000002
Version
v1,v2v2
In Ch Ikey
RFDAIACWWDREDC-FRVQLJSFSA-NRFDAIACWWDREDC-NLKBZSSJSA-N
Ob Score
9.6488821059.649
Suppress
0
Tcm Name
牛黄; 牛胆
Tcm Name2
NIU HUANG; NIU DAN
Mol2 Path
/TCM_database/2003_3d_all/3488.mol2
Reference
6, 5508
Num Hdonors
5
Tcm Name En
Cow-bezoar (Ox-gallstone); Ox Gall
Drug Likeness
0.41
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)CC[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Molecule Weight
465.7
Canonical Smiles
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Herb Alias Names
Glycocholic acid475-31-0glycocholateN-CholoylglycineCholylglycineGlycine, N-choloyl-N-CHOLYLGLYCINEG59NX3I3RTCHEMBL411070DTXSID2047436
Molecular Weight
465.310
Molecular Weight
465.6 g/mol
Molecule Formula
C26H43NO6
Molecular Formula
C26H43NO6
Molecular Formula
C26H43NO6
Molecular Formula
C26H43NO6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.845
Quantitative Estimate Of Drug Likeness（Qed）
0.410