ITCMDBv1
IngredientID 10368

Alpha-hyodeoxycholic 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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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10368
Core Entity Id
14686
Source Entity Count
1
Preferred Name
Alpha-hyodeoxycholic acid
Name En
Pubchem Id
5283820
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C @@]3([H])C([H])([H])[C@]4([H])O[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula
C24H40O4
Molecular Weight
392.5800
Inchikey
DGABKXLVXPYZII-SIBKNCMHSA-N
Inchi
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,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]2C[C@@H]([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
Molecular Volume
Alogp

Names

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

Name
Alpha-hyodeoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-hyodeoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Hyodeoxycholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Deoxyhyocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Deoxyhyocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
83-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
HDCA
Role
alias
Source
HERB_v2
Preferred
No
Name
HDCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYODEOXYCHOLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
HYODEOXYCHOLIC_ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyodesoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyodesoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hyodesoxycholsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Hyodesoxycholsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iodeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iodeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7A33Y6EHYK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7A33Y6EHYK
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-hyodeoxycholicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid7-Deoxyhyocholic acid83-49-8HDCAHYODEOXYCHOLIC ACIDHYODEOXYCHOLIC_ACIDHyodesoxycholic acidHyodesoxycholsaeureIodeoxycholic acidUNII-7A33Y6EHYKα-hyodeoxycholicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015559
Npass
NPC207010
Tcmid
1086731291
Pub Chem
5283820
Tcmbank
TCMBANKIN039494

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
Mol Wt
392.5800000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C @@]3([H])C([H])([H])[C@]4([H])O[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]
Mol Log P
4.477900000000006
In Ch Ikey
DGABKXLVXPYZII-SIBKNCMHSA-N
Tcm Name
猪胆
Tcm Name2
ZHU DAN
Mol2 Path
/TCM_database/2003_3d_all/4210.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Pig Gall
Drug Likeness
0.659
Num Hacceptors
3
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
Herb Alias Names
HYODEOXYCHOLIC ACID83-49-8Hyodesoxycholic acidHDCAIodeoxycholic acid7-Deoxyhyocholic acidHyodesoxycholsaeureHYODEOXYCHOLIC_ACID3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acidUNII-7A33Y6EHYK
Molecular Weight
392.6 g/mol
Molecular Formula
C24H40O4
Molecular Formula
C24H40O4
Num Rotatable Bonds
4