Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27039
- Core Entity Id
- 33243
- Source Entity Count
- 1
- Preferred Name
- N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine
- Name En
- Pubchem Id
- 3035026
- Smiles Canonical
- CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
- Molecular Formula
- C26H43NO5
- Molecular Weight
- 449.6320
- Inchikey
- WVULKSPCQVQLCU-BUXLTGKBSA-N
- Inchi
- InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=O)NCC(=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
- 360-65-6
- Ob Score
- 16.9867
- Mol Logp
- 3.5941
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-(3Alpha,12Alpha-Dihydroxy-5Beta-Cholan-24-Oyl)Glycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-(3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl)glycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
360-65-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
360-65-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27471
Role
alias
Source
TCMBank
Preferred
No
Name
Deoxycholic acid glycine conjugate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxycholic acid glycine conjugate
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxycholylglycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxycholylglycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyglycocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyglycocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
GDCA
Role
alias
Source
HERB_v2
Preferred
No
Name
GDCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycodesoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycodesoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyldeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyldeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glykodesoxycholsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glykodesoxycholsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-16726
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_002013
Role
alias
Source
TCMBank
Preferred
No
Name
glycodeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
glycodeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid360-65-6CHEBI:27471Deoxycholic acid glycine conjugateDeoxycholylglycineDeoxyglycocholic acidGDCAGlycodeoxycholateGlycodesoxycholic acidGlycyldeoxycholic acidGlykodesoxycholsaeureSTOCK1N-16726Spectrum5_002013glycodeoxycholic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
360-65-6
Herb
HBIN036231
Npass
NPC175419
Tcmsp
MOL008836
Sym Map
SMIT10056
Pub Chem
3035026
Tcmbank
TCMBANKIN030172
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
Mol Wt
449.6320000000003
Cas Id
360-65-6
Smiles
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Mol Log P
3.594100000000002
Version
v1,v2
In Ch Ikey
WVULKSPCQVQLCU-BUXLTGKBSA-N
Ob Score
16.98673816.9867384616.987
Suppress
0
Num Hdonors
4
Drug Likeness
0.496
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCC(=O)NCC(=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
449.7
Canonical Smiles
CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
Herb Alias Names
glycodeoxycholic acid360-65-6DeoxycholylglycineGlycodeoxycholateGlycodesoxycholic acidGlykodesoxycholsaeureDeoxyglycocholic acidGDCAGlycyldeoxycholic acidDeoxycholic acid glycine conjugate
Molecular Weight
449.62
Molecular Formula
C26H43NO5
Molecular Formula
C26H43NO5
Num Rotatable Bonds
6