IngredientID 14211

Chenodeoxycholic acid

C24H40O4

Relationship Network

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14211
Core Entity Id: 18964
Source Entity Count: 1
Preferred Name: Chenodeoxycholic acid
Name En
Pubchem Id: 10133
Smiles Canonical: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Molecular Formula: C24H40O4
Molecular Weight: 392.5800
Inchikey: RUDATBOHQWOJDD-BSWAIDMHSA-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: 474-25-9
Ob Score: 27.1675
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: 293.0000
Alogp: 4.0000

Names

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

Name

Chenodeoxycholic Acid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chenodeoxycholic acid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chenodeoxycholic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Chenodeoxycholic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

chenodeoxycholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid

Role

alias

Source

TCMBank

Preferred

Name

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]valeric acid

Role

alias

Source

TCMBank

Preferred

Name

3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid

Role

alias

Source

TCMBank

Preferred

Name

3-alpha,7-alpha-Dihydroxycholanic acid

Role

alias

Source

TCMBank

Preferred

Name

3-alpha,7-alpha-Dihydroxycholansaeure [German]

Role

alias

Source

TCMBank

Preferred

Name

474-25-9

Role

alias

Source

HERB_v2

Preferred

Name

474-25-9

Role

alias

Source

TCMBank

Preferred

Name

474-25-9

Role

alias

Source

itcmdb_public

Preferred

Name

5-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

5.BETA.-CHOLANIC ACID-3.ALPHA., SODIUM SALT

Role

alias

Source

TCMBank

Preferred

Name

7-alpha-Hydroxylithocholic acid

Role

alias

Source

TCMBank

Preferred

Name

AIDS-045143

Role

alias

Source

TCMBank

Preferred

Name

Acide chenodeoxycholique [INN-French]

Role

alias

Source

TCMBank

Preferred

Name

Acido chenodeoxicholico [INN-Spanish]

Role

alias

Source

TCMBank

Preferred

Name

Acidum chenodeoxycholicum [INN-Latin]

Role

alias

Source

TCMBank

Preferred

Name

Anthropodeoxycholic acid

Role

alias

Source

TCMBank

Preferred

Name

Anthropodesoxycholic acid

Role

alias

Source

TCMBank

Preferred

Name

Anthropododesoxycholic acid

Role

alias

Source

TCMBank

Preferred

Name

BPBio1_000210

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_000190

Role

alias

Source

TCMBank

Preferred

Name

C02528

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2195

Role

alias

Source

TCMBank

Preferred

Name

CDCA

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16755

Role

alias

Source

TCMBank

Preferred

Name

Cdca

Role

alias

Source

itcmdb_public

Preferred

Name

Cdca

Role

alias

Source

HERB_v2

Preferred

Name

Chendol

Role

alias

Source

itcmdb_public

Preferred

Name

Chendol

Role

alias

Source

HERB_v2

Preferred

Name

Chendol

Role

alias

Source

TCMBank

Preferred

Name

Chenic acid

Role

alias

Source

TCMBank

Preferred

Name

Chenic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Chenic acid

Role

alias

Source

HERB_v2

Preferred

Name

Chenix

Role

alias

Source

TCMBank

Preferred

Name

Chenix

Role

alias

Source

HERB_v2

Preferred

Name

Chenix

Role

alias

Source

itcmdb_public

Preferred

Name

Chenix (TN)

Role

alias

Source

TCMBank

Preferred

Name

Chenodeoxycholate

Role

alias

Source

itcmdb_public

Preferred

Name

Chenodeoxycholate

Role

alias

Source

HERB_v2

Preferred

Name

Chenodeoxycholic acid (JP15/INN)

Role

alias

Source

TCMBank

Preferred

Name

Chenodesoxycholic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Chenodesoxycholic acid

Role

alias

Source

HERB_v2

Preferred

Name

Chenodesoxycholsaeure [German]

Role

alias

Source

TCMBank

Preferred

Name

Chenodiol

Role

alias

Source

TCMBank

Preferred

Name

Chenodiol

Role

alias

Source

itcmdb_public

Preferred

Name

Chenodiol

Role

alias

Source

HERB_v2

Preferred

Name

Chenodiol (USAN)

Role

alias

Source

TCMBank

Preferred

Name

Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-

Role

alias

Source

TCMBank

Preferred

Name

Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

D00163

Role

alias

Source

TCMBank

Preferred

Name

EINECS 207-481-8

Role

alias

Source

TCMBank

Preferred

Name

Gallodesoxycholic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Gallodesoxycholic acid

Role

alias

Source

HERB_v2

Preferred

Name

Gallodesoxycholic acid

Role

alias

Source

TCMBank

Preferred

Name

HSCI1_000210

Role

alias

Source

TCMBank

Preferred

Name

JN3

Role

alias

Source

TCMBank

Preferred

Name

LMST04010032

Role

alias

Source

TCMBank

Preferred

Name

NSC 657949

Role

alias

Source

TCMBank

Preferred

Name

NSC681066

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000285

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000285

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000285

Role

alias

Source

TCMBank

Preferred

Name

Prestwick3_000285

Role

alias

Source

TCMBank

Preferred

Name

SBB002935

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000064

Role

alias

Source

TCMBank

Preferred

Name

SODIUM URSO

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002409

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_002009

Role

alias

Source

TCMBank

Preferred

Name

chenodeoxycholicacid

Role

alias

Source

TCMBank

Preferred

Name

Allochenodeoxycholic acid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

allochenodeoxycholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid

Role

alias

Source

HERB_v2

Preferred

Name

(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Role

alias

Source

itcmdb_public

Preferred

Name

15357-34-3

Role

alias

Source

itcmdb_public

Preferred

Name

3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic Acid

Role

alias

Source

itcmdb_public

Preferred

Name

Allochenodeoxycholate

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81258

Role

alias

Source

itcmdb_public

Preferred

Name

Chenodeoxycholic Acid,(S)

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID801312698

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL11875442

Role

alias

Source

itcmdb_public

Preferred

Name

allochenodeoxycholicacid

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3alpha,5beta,7alpha,8xi)-3,7-dihydroxycholan-24-oic acid(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]valeric acid3-alpha,7-alpha-Dihydroxy-5-beta-cholan-24-oic acid3-alpha,7-alpha-Dihydroxycholanic acid3-alpha,7-alpha-Dihydroxycholansaeure [German]474-25-95-beta-Cholan-24-oic acid, 3-alpha,7-alpha-dihydroxy-5.BETA.-CHOLANIC ACID-3.ALPHA., SODIUM SALT7-alpha-Hydroxylithocholic acidAIDS-045143Acide chenodeoxycholique [INN-French]Acido chenodeoxicholico [INN-Spanish]Acidum chenodeoxycholicum [INN-Latin]Anthropodeoxycholic acidAnthropodesoxycholic acidAnthropododesoxycholic acidBPBio1_000210BSPBio_000190C02528CCRIS 2195CDCACHEBI:16755ChendolChenic acidChenixChenix (TN)ChenodeoxycholateChenodeoxycholic acid (JP15/INN)Chenodesoxycholic acidChenodesoxycholsaeure [German]ChenodiolChenodiol (USAN)Cholan-24-oic acid, 3,7-dihydroxy-, (3-.alpha., 5-.beta., 7-.alpha.)-Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-alpha)- (9CI)D00163EINECS 207-481-8Gallodesoxycholic acidHSCI1_000210JN3LMST04010032NSC 657949NSC681066Prestwick0_000285Prestwick1_000285Prestwick2_000285Prestwick3_000285SBB002935SMP1_000064SODIUM URSOSPBio_002409Spectrum5_002009chenodeoxycholicacidAllochenodeoxycholic acid(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid(R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid15357-34-33alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic AcidAllochenodeoxycholateCHEBI:81258Chenodeoxycholic Acid,(S)DTXSID801312698SCHEMBL11875442allochenodeoxycholicacid

Cross References

Trusted external identifiers retained for this final record.

Cas

474-25-9

Hit

C1228

Herb

HBIN020280HBIN020281HBIN015213

Npass

NPC34046NPC91780

Tcmid

2328224254351125732929

Tcmsp

MOL008842

Sym Map

SMIT00745SMIT14635

Tcm Id

5778

Pub Chem

101335283827

Tcmbank

TCMBANKIN036851TCMBANKIN059338TCMBANKIN005083

Etcm Ingredient

Chenodeoxycholic acid

Itcmdb Generated

ITX-INGREDIENT-5F0F8CD2110E

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,Metabolic ingredients

Alog P

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)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

37 Flag

C Count

Mol Log P

4.477900000000006

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

RUDATBOHQWOJDD-BSWAIDMHSA-N

Ob Score

27.1675227.16752028

Suppress

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/熊胆/structure/chenodeoxycholic acid.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.659

Num Hacceptors

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

Molecule Weight

392.64

Num H Acceptors

Canonical Smiles

CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

Herb Alias Names

Chenodiol474-25-9ChenixChenic acidChenodesoxycholic acidCdcaChenodeoxycholateGallodesoxycholic acidChendol

Molecular Weight

392.290

Molecular Volume

293

Molecular Weight

392.57

Molecule Formula

C24H40O4

Molecular Formula

C24H40O4

Molecular Formula

C24H40O4

Molecular Formula

C24H40O4

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.885

Quantitative Estimate Of Drug Likeness（Qed）

0.659