IngredientID 34573

Taurodeoxycholic acid

C26H45NO6S

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Herb: 2Ingredient: 1Reference: 1Target: 9Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34573
Core Entity Id: 41622
Source Entity Count: 1
Preferred Name: Taurodeoxycholic acid
Name En
Pubchem Id: 2733768
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[H]) (=O)=O)C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula: C26H45NO6S
Molecular Weight: 499.7140
Inchikey: AWDRATDZQPNJFN-VAYUFCLWSA-N
Inchi: InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Cas Id: 516-50-7
Ob Score: 15.9160
Mol Logp: 3.3973
Num H Donors: 4
Num H Acceptors: 5
Num Rotatable Bonds: 7
Drug Likeness: 0.3980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

2-[(3Alpha,12Alpha-Dihydroxy-24-Oxo-5Beta-Cholan-24-Yl)Amino]Ethanesulfonic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-[(3Alpha,12Alpha-Dihydroxy-24-Oxo-5Beta-Cholan-24-Yl)Amino]Ethanesulfonic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

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

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

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

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid; taurodeoxycholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Taurodeoxycholic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taurodeoxycholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Taurodeoxycholic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bear GaII

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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

516-50-7

Role

alias

Source

HERB_v2

Preferred

Name

516-50-7

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9410

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:9410

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9410

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL412272

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL412272

Role

alias

Source

HERB_v2

Preferred

Name

Deoxycholyltaurine

Role

alias

Source

itcmdb_public

Preferred

Name

Deoxycholyltaurine

Role

alias

Source

HERB_v2

Preferred

Name

TAURODEOXYCHLOIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

TAURODEOXYCHLOIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

TAURODEOXYCHOLIC ACID

Role

alias

Source

HERB_v2

Preferred

Name

TAURODEOXYCHOLIC ACID

Role

alias

Source

itcmdb_public

Preferred

Name

Taurodeoxycholate

Role

alias

Source

itcmdb_public

Preferred

Name

Taurodeoxycholate

Role

alias

Source

HERB_v2

Preferred

Name

Taurodesoxycholic acid

Role

alias

Source

HERB_v2

Preferred

Name

Taurodesoxycholic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Tudcabil

Role

alias

Source

HERB_v2

Preferred

Name

Tudcabil

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

2-[(3Alpha,12Alpha-Dihydroxy-24-Oxo-5Beta-Cholan-24-Yl)Amino]Ethanesulfonic Acid2-[(3alpha,12alpha-dihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid; taurodeoxycholic acidBear GaII2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-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 acid516-50-7CHEBI:9410CHEMBL412272DeoxycholyltaurineTAURODEOXYCHLOIC ACIDTaurodeoxycholateTaurodesoxycholic acidTudcabil

Cross References

Trusted external identifiers retained for this final record.

Cas

516-50-7

Herb

HBIN003943HBIN045589

Npass

NPC13898NPC283751

Tcmid

25212

Tcmsp

MOL008840

Sym Map

SMIT10060

Pub Chem

2733768

Tcmbank

TCMBANKIN011453TCMBANKIN059335

Itcmdb Generated

ITX-INGREDIENT-5B25555215B2

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

Mol Wt

499.7140000000003

Cas Id

516-50-7

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[H]) (=O)=O)C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Mol Log P

3.397300000000002

Version

v1,v2

In Ch Ikey

AWDRATDZQPNJFN-VAYUFCLWSA-N

Ob Score

15.91615.91622215.91622244

Suppress

Tcm Name

熊胆

Tcm Name2

XIONG DAN

Mol2 Path

/TCM_database/2003_3d_all/8082.mol2

Reference

Num Hdonors

Tcm Name En

Bear GaII

Drug Likeness

0.398

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]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

Molecule Weight

499.79

Canonical Smiles

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Herb Alias Names

TAURODEOXYCHOLIC ACID516-50-7TaurodeoxycholateDeoxycholyltaurineTudcabilTaurodesoxycholic acidTAURODEOXYCHLOIC ACID2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acidCHEBI:9410CHEMBL412272

Molecular Weight

499.7

Molecular Formula

C26H45NO6S

Molecular Formula

C26H45NO6S

Num Rotatable Bonds