IngredientID 34571

Taurocholate

C26H45NO7S

Relationship Network

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Herb: 4Ingredient: 1Reference: 3Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34571
Core Entity Id: 41620
Source Entity Count: 1
Preferred Name: Taurocholate
Name En
Pubchem Id: 6675
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])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S(=O)(= O)O[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: C26H45NO7S
Molecular Weight: 515.7130
Inchikey: WBWWGRHZICKQGZ-HZAMXZRMSA-N
Inchi: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Isomeric Smiles: C[C@H](CCC(=O)NCCS(=O)(=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
Cas Id: 81-24-3
Ob Score: 10.2540
Mol Logp: 2.3681
Num H Donors: 5
Num H Acceptors: 6
Num Rotatable Bonds: 7
Drug Likeness: 0.3270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Taurocholate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Taurocholic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Taurocholate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Taurocholate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taurocholate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Taurocholate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Taurocholate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Taurocholic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Taurocholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Taurocholic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taurocholic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Taurocholic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

熊胆

Role

TCM_name

Source

TCMBank

Preferred

Name

XIONG DAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bear Gall

Role

TCM_name_en

Source

TCMBank

Preferred

Name

113341-22-3

Role

alias

Source

TCMBank

Preferred

Name

2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid

Role

alias

Source

TCMBank

Preferred

Name

2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine

Role

alias

Source

TCMBank

Preferred

Name

54366-16-4

Role

alias

Source

TCMBank

Preferred

Name

81-24-3

Role

alias

Source

HERB_v2

Preferred

Name

81-24-3

Role

alias

Source

TCMBank

Preferred

Name

81-24-3

Role

alias

Source

itcmdb_public

Preferred

Name

83830-80-2

Role

alias

Source

TCMBank

Preferred

Name

AIDS-011966

Role

alias

Source

TCMBank

Preferred

Name

Acidum cholatauricum

Role

alias

Source

itcmdb_public

Preferred

Name

Acidum cholatauricum

Role

alias

Source

HERB_v2

Preferred

Name

Acidum cholatauricum

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28865

Role

alias

Source

TCMBank

Preferred

Name

Cholaic acid

Role

alias

Source

TCMBank

Preferred

Name

Cholaic acid

Role

alias

Source

HERB_v2

Preferred

Name

Cholaic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Cholic acid taurine conjugate

Role

alias

Source

itcmdb_public

Preferred

Name

Cholic acid taurine conjugate

Role

alias

Source

TCMBank

Preferred

Name

Cholic acid taurine conjugate

Role

alias

Source

HERB_v2

Preferred

Name

Cholyltaurine

Role

alias

Source

TCMBank

Preferred

Name

Cholyltaurine

Role

alias

Source

HERB_v2

Preferred

Name

Cholyltaurine

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 201-336-2

Role

alias

Source

TCMBank

Preferred

Name

Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

Role

alias

Source

TCMBank

Preferred

Name

HSDB 832

Role

alias

Source

TCMBank

Preferred

Name

LMST05040001

Role

alias

Source

TCMBank

Preferred

Name

N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine

Role

alias

Source

TCMBank

Preferred

Name

N-Choloyltaurine

Role

alias

Source

itcmdb_public

Preferred

Name

N-Choloyltaurine

Role

alias

Source

HERB_v2

Preferred

Name

N-Choloyltaurine

Role

alias

Source

TCMBank

Preferred

Name

NSC 25505

Role

alias

Source

TCMBank

Preferred

Name

TAUROCHOLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

TAUROCHOLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

Taurine Cholate

Role

alias

Source

itcmdb_public

Preferred

Name

Taurine Cholate

Role

alias

Source

HERB_v2

Preferred

Name

Taurine, N-choloyl-

Role

alias

Source

itcmdb_public

Preferred

Name

Taurine, N-choloyl-

Role

alias

Source

TCMBank

Preferred

Name

Taurine, N-choloyl-

Role

alias

Source

HERB_v2

Preferred

Name

Taurine, N-choloyl- (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Taurocholate

Role

alias

Source

itcmdb_public

Preferred

Name

Taurocholate

Role

alias

Source

HERB_v2

Preferred

Name

Taurocholic acid

Role

alias

Source

TCMBank

Preferred

Name

WLN: L E5 B666TJ A1 DQ E1 FY1&2VM2SWQ KQ OQ

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Taurocholic Acid熊胆XIONG DANBear Gall113341-22-32-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid2-[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethanesulfonic acid2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine54366-16-481-24-383830-80-2AIDS-011966Acidum cholatauricumCHEBI:28865Cholaic acidCholic acid taurine conjugateCholyltaurineEINECS 201-336-2Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-HSDB 832LMST05040001N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurineN-CholoyltaurineNSC 25505Taurine CholateTaurine, N-choloyl-Taurine, N-choloyl- (8CI)WLN: L E5 B666TJ A1 DQ E1 FY1&2VM2SWQ KQ OQ

Cross References

Trusted external identifiers retained for this final record.

Cas

81-24-3

Hit

C0431

Herb

HBIN045586HBIN045587

Npass

NPC159390

Tcmid

2071825213

Tcmsp

MOL008841

Sym Map

SMIT10061SMIT27025

Pub Chem

6675

Tcmbank

TCMBANKIN054438TCMBANKIN059334

Etcm Ingredient

TaurocholateTaurocholic acid

Itcmdb Generated

ITX-INGREDIENT-31C9D6BB49B0ITX-INGREDIENT-5F5C82227335ITX-INGREDIENT-BAF1921EE46CITX-INGREDIENT-BDA4039170E4

Attributes

Merged source attributes and domain-specific metadata.

Type

Metabolic ingredientsOther ingredients,Metabolic ingredients

In Ch I

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

Mol Wt

515.7130000000003

Cas Id

81-24-3

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])[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S(=O)(= O)O[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)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

Mol Log P

2.368100000000002

Version

v1,v2v2

In Ch Ikey

WBWWGRHZICKQGZ-HZAMXZRMSA-N

Ob Score

10.25410.2541578810.254158

Suppress

Tcm Name

熊胆

Tcm Name2

XIONG DAN

Mol2 Path

/TCM_database/2003_3d_all/8081.mol2

Reference

2, 658

Num Hdonors

Tcm Name En

Bear Gall

Drug Likeness

0.327

Num Hacceptors

Isomeric Smiles

C[C@H](CCC(=O)NCCS(=O)(=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

515.79

Canonical Smiles

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

Herb Alias Names

TAUROCHOLIC ACID81-24-3Cholaic acidCholyltaurineN-CholoyltaurineCholic acid taurine conjugateTaurine, N-choloyl-Acidum cholatauricumTaurine Cholate

Molecular Weight

515.290

Molecular Weight

515.7

Molecular Formula

C26H45NO7S

Molecular Formula

C26H45NO7S

Molecular Formula

C26H45NO7S

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.8370.843

Quantitative Estimate Of Drug Likeness（Qed）

0.327