ITCMDBv1
IngredientID 34570

Taurochenodeoxycholic acid

C26H45NO6S

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 1Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34570
Core Entity Id
41619
Source Entity Count
1
Preferred Name
Taurochenodeoxycholic acid
Name En
Pubchem Id
126969572
Smiles Canonical
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Molecular Formula
C26H45NO6S
Molecular Weight
499.7140
Inchikey
BHTRKEVKTKCXOH-BJLOMENOSA-N
Inchi
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,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(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Cas Id
Ob Score
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
Taurochenodeoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taurochenodeoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taurochenodeoxycholic acid, tcdca
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taurochenodeoxycholic acid, tcdca
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taurochenodeoxycholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-Deoxycholyltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Deoxycholyltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
516-35-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
516-35-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Chenodeoxycholoyltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chenodeoxycholoyltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chenodeoxycholyltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chenodeoxycholyltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chenyltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chenyltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
TAUROCHENODEOXYCHOLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
TAUROCHENODEOXYCHOLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
TCDCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
TCDCA
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurine chenodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taurine chenodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurochenodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taurochenodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurochenodesoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurochenodesoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
taurochenodeoxycholicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Taurochenodeoxycholic acid, tcdca12-Deoxycholyltaurine516-35-8ChenodeoxycholoyltaurineChenodeoxycholyltaurineChenyltaurineTCDCATaurine chenodeoxycholateTaurochenodeoxycholateTaurochenodesoxycholic acidtaurochenodeoxycholicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045584HBIN045585
Npass
NPC133995
Tcmid
207172314924180
Tcm Id
620
Pub Chem
126969572387316
Tcmbank
TCMBANKIN042375

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
Mol Wt
499.7140000000003
Smiles
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Mol Log P
3.397300000000002
In Ch Ikey
BHTRKEVKTKCXOH-BJLOMENOSA-N
Mol2 Path
/TCM_database/2007_3d_all/20733.mol2
Reference
2
Num Hdonors
4
Drug Likeness
0.398
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Canonical Smiles
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Herb Alias Names
516-35-8TaurochenodeoxycholateTaurochenodesoxycholic acidChenyltaurineChenodeoxycholyltaurineTaurine chenodeoxycholate12-DeoxycholyltaurineTCDCAChenodeoxycholoyltaurine
Molecular Weight
499.7 g/mol
Molecular Formula
C26H45NO6S
Molecular Formula
C26H45NO6S
Num Rotatable Bonds
7