Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 12Herb: 7Ingredient: 1Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16733
- Core Entity Id
- 21769
- Source Entity Count
- 1
- Preferred Name
- Deoxycholic acid
- Name En
- Pubchem Id
- 222528
- Smiles Canonical
- CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
- Molecular Formula
- C24H40O4
- Molecular Weight
- 392.5800
- Inchikey
- KXGVEGMKQFWNSR-LLQZFEROSA-N
- Inchi
- InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/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([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
- Cas Id
- 83-44-3
- Ob Score
- 40.7230
- 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
Deoxycholic Acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxycholic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxycholic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
83-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
83-44-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-20221
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965182
Role
alias
Source
TCMBank
Preferred
No
Name
Choleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Choleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholerebic
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholerebic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholorebic
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholorebic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Degalol
Role
alias
Source
HERB_v2
Preferred
No
Name
Degalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxycholatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxycholatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Droxolan
Role
alias
Source
HERB_v2
Preferred
No
Name
Droxolan
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11962424
Role
alias
Source
TCMBank
Preferred
No
Name
deoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
deoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
deoxycholic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
83-44-3AC-20221AKOS015965182Choleic acidCholerebicCholorebicDegalolDeoxycholatic acidDesoxycholic acidDroxolanSCHEMBL11962424deoxycholate
Cross References
Trusted external identifiers retained for this final record.
Cas
83-44-3
Herb
HBIN023356
Npass
NPC157337
Tcmid
232085160
Tcmsp
MOL008845
Sym Map
SMIT10064SMIT14992
Pub Chem
22252845358122
Tcmbank
TCMBANKIN000080
Etcm Ingredient
Deoxycholic acid
Itcmdb Generated
ITX-INGREDIENT-96B442E8A6EA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/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
Cas Id
83-44-3
Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Mol Log P
4.477900000000006
Version
v1,v2
In Ch Ikey
KXGVEGMKQFWNSR-LLQZFEROSA-N
Ob Score
40.72340.72302240.7230221
Suppress
0
Num Hdonors
3
Drug Likeness
0.659
Num Hacceptors
3
Isomeric Smiles
C[C@H](CCC(=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
392.64
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Herb Alias Names
83-44-3Desoxycholic aciddeoxycholateCholerebicCholorebicCholeic acidDegalolDeoxycholatic acidDroxolan
Molecular Weight
392.290
Molecular Weight
392.57
Molecular Formula
C24H40O4
Molecular Formula
C24H40O4
Molecular Formula
C24H40O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.845
Quantitative Estimate Of Drug Likeness（Qed）
0.659