ITCMDBv1
IngredientID 36205

Ursodeoxycholic acid

C24H40O4

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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: 4Herb: 1Ingredient: 1Meta-analysis: 1Reference: 7Target: 12Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36205
Core Entity Id
43434
Source Entity Count
1
Preferred Name
Ursodeoxycholic acid
Name En
Pubchem Id
31401
Smiles Canonical
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Molecular Formula
C24H40O4
Molecular Weight
392.5800
Inchikey
RUDATBOHQWOJDD-UZVSRGJWSA-N
Inchi
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Isomeric Smiles
C[C@H](CCC(=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
4.4779
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.6590
Polar Surface Area
78.0000
Molecular Volume
292.0000
Alogp
4.0000

Names

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

Name
Ursodeoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ursodeoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ursodeoxycholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
熊胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ursus arctos Linnaeus and Selenarctos thibetanus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
128-13-2
Role
alias
Source
HERB_v2
Preferred
No
Name
128-13-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actigall
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actigall
Role
alias
Source
HERB_v2
Preferred
No
Name
UDCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
UDCA
Role
alias
Source
HERB_v2
Preferred
No
Name
UrSO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UrSO
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursodesoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursodesoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursofalk
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursofalk
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursolvan
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursolvan
Role
alias
Source
itcmdb_public
Preferred
No
Name
tauroursodeoxycholicacid
Role
alias
Source
TCMBank
Preferred
No
Name
ursodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ursodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
ursodeoxycholicacid
Role
alias
Source
TCMBank
Preferred
No
Name
ursodiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ursodiol
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

熊胆Ursus arctos Linnaeus and Selenarctos thibetanus128-13-2ActigallUDCAUrSOUrsodesoxycholic acidUrsofalkUrsolvantauroursodeoxycholicacidursodeoxycholateursodeoxycholicacidursodiol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Hit
C0475
Herb
HBIN047610
Npass
NPC171426
Tcmid
2225323036
Tcm Id
24189252
Pub Chem
31401
Tcmbank
TCMBANKIN012925TCMBANKIN059336
Drug Bank
DB01586
Itcmdb Generated
ITX-INGREDIENT-5E9292040F93

Attributes

Merged source attributes and domain-specific metadata.

Alog P
4
In Ch I
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Mol Wt
392.5800000000002
Smiles
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C[C@]1([H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])C2([H])[H])[C@]2( [H])C([H])([H])[C@]3([H])O[H])[C@@]34[H])[C@@]4([H])C([H])([H])C1([H])[H]
37 Flag
37
C Count
24
Mol Log P
4.477900000000006
N Count
0
O Count
4
P Count
0
S Count
0
In Ch Ikey
RUDATBOHQWOJDD-UZVSRGJWSA-N
Tcm Name
熊胆
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/熊胆/structure/ursodeoxycholic acid.mol2
Num Hdonors
3
Tcm Name En
Ursus arctos Linnaeus and Selenarctos thibetanus
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
3
Drug Likeness
0.659
Num Hacceptors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@H](CCC(=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
Num H Acceptors
4
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Herb Alias Names
ursodiol128-13-2ActigallursodeoxycholateUDCAUrsofalkUrsolvanUrsodesoxycholic acidUrSO
Molecular Volume
292
Molecular Weight
393499.7 g/mol
Molecular Formula
C24H40O4C26H45NO6S
Molecular Formula
C24H40O4
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
78