Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 1Ingredient: 1Reference: 10Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34575
- Core Entity Id
- 41625
- Source Entity Count
- 1
- Preferred Name
- Tauroursodeoxycholic acid
- Name En
- Pubchem Id
- 9848818
- 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-LBSADWJPSA-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
Tauroursodeoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tauroursodeoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tauroursodeoxycholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
熊胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bear Gall
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14605-22-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
14605-22-2
Role
alias
Source
HERB_v2
Preferred
No
Name
TUDCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
TUDCA
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurolite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taurolite
Role
alias
Source
HERB_v2
Preferred
No
Name
Tauroursodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tauroursodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurursodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurursodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taurursodiol [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Taurursodiol [USAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UR 906
Role
alias
Source
HERB_v2
Preferred
No
Name
UR 906
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursodeoxycholyltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursodeoxycholyltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
ursodoxicoltaurine
Role
alias
Source
HERB_v2
Preferred
No
Name
ursodoxicoltaurine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
熊胆XIONG DANBear Gall14605-22-2TUDCATauroliteTauroursodeoxycholateTaurursodiolTaurursodiol [USAN]UR 906Ursodeoxycholyltaurineursodoxicoltaurine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045592
Npass
NPC233575
Tcmid
2071923140
Pub Chem
9848818
Tcmbank
TCMBANKIN003286
Itcmdb Generated
ITX-INGREDIENT-54892938C5E4
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
Mol Log P
3.397300000000002
In Ch Ikey
BHTRKEVKTKCXOH-LBSADWJPSA-N
Tcm Name
熊胆
Tcm Name2
XIONG DAN
Mol2 Path
/TCM_database/2007_3d_all/20735.mol2
Reference
1496, 1521
Num Hdonors
4
Tcm Name En
Bear Gall
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
14605-22-2TauroursodeoxycholateTUDCAUrsodeoxycholyltaurineTaurursodiolursodoxicoltaurineTauroliteTaurursodiol [USAN]UR 906
Molecular Formula
C26H45NO6S
Num Rotatable Bonds
7