IngredientID 14311

Chd

C24H40O5

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Experiment: 1Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 26

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 14311
Core Entity Id: 19074
Source Entity Count: 1
Preferred Name: Chd
Name En
Pubchem Id: 221493
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])([H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C2([H])[H])[C@@]23 [H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]
Molecular Formula: C24H40O5
Molecular Weight: 408.5790
Inchikey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Inchi: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,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([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Cas Id: 81-25-4
Ob Score: 22.1680
Mol Logp: 3.4487
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 4
Drug Likeness: 0.5710
Polar Surface Area: 98.0000
Molecular Volume: 296.0000
Alogp: 3.0000

Names

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

Name

Chd

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cholic Acid

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

CHD;cholalic acid;cholicacid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Chd

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Chd

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Chd

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cholic acid

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cholic acid

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cholicacid

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cholicacid

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cholicacid

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

熊胆;牛黄

Role

TCM_name

Source

TCMBank

Preferred

Name

XIONG DAN;NIU HUANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Bear Gall;Cow-bezoar (Ox-gallstone)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Ursus arctos Linnaeus and Selenarctos thibetanus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt

Role

alias

Source

TCMBank

Preferred

Name

(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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,12S,13R,14S,17R)-3,7,12-trihydroxy-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

17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol

Role

alias

Source

TCMBank

Preferred

Name

3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-Trihydroxycholanic acid

Role

alias

Source

TCMBank

Preferred

Name

3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid

Role

alias

Source

TCMBank

Preferred

Name

5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-

Role

alias

Source

TCMBank

Preferred

Name

5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)

Role

alias

Source

TCMBank

Preferred

Name

5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid

Role

alias

Source

TCMBank

Preferred

Name

73163-53-8 (NA SALT)

Role

alias

Source

TCMBank

Preferred

Name

81-25-4

Role

alias

Source

itcmdb_public

Preferred

Name

81-25-4

Role

alias

Source

TCMBank

Preferred

Name

81-25-4

Role

alias

Source

HERB_v2

Preferred

Name

81-25-4 (FREE ACID)

Role

alias

Source

TCMBank

Preferred

Name

AIDS017669

Role

alias

Source

TCMBank

Preferred

Name

C00695

Role

alias

Source

TCMBank

Preferred

Name

C1129_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

C9377_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:16359

Role

alias

Source

TCMBank

Preferred

Name

CHOLATE

Role

alias

Source

TCMBank

Preferred

Name

Cholalic acid

Role

alias

Source

HERB_v2

Preferred

Name

Cholalic acid

Role

alias

Source

TCMBank

Preferred

Name

Cholalic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Cholalin

Role

alias

Source

HERB_v2

Preferred

Name

Cholalin

Role

alias

Source

TCMBank

Preferred

Name

Cholalin

Role

alias

Source

itcmdb_public

Preferred

Name

Cholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-

Role

alias

Source

TCMBank

Preferred

Name

Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

Cholbam

Role

alias

Source

HERB_v2

Preferred

Name

Cholbam

Role

alias

Source

itcmdb_public

Preferred

Name

Cholic acid (8CI)

Role

alias

Source

TCMBank

Preferred

Name

Cholsaeure

Role

alias

Source

TCMBank

Preferred

Name

Cholsaeure

Role

alias

Source

itcmdb_public

Preferred

Name

Cholsaeure

Role

alias

Source

HERB_v2

Preferred

Name

Colalin

Role

alias

Source

TCMBank

Preferred

Name

Colalin

Role

alias

Source

itcmdb_public

Preferred

Name

Colalin

Role

alias

Source

HERB_v2

Preferred

Name

LMST04010001

Role

alias

Source

TCMBank

Preferred

Name

MLS001066422

Role

alias

Source

TCMBank

Preferred

Name

NSC-6135

Role

alias

Source

TCMBank

Preferred

Name

SMR000112165

Role

alias

Source

TCMBank

Preferred

Name

ST024722

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_002005

Role

alias

Source

TCMBank

Preferred

Name

cholate

Role

alias

Source

itcmdb_public

Preferred

Name

cholate

Role

alias

Source

HERB_v2

Preferred

Name

cholic acid

Role

alias

Source

HERB_v2

Preferred

Name

cholic acid

Role

alias

Source

TCMBank

Preferred

Name

cholic acid

Role

alias

Source

itcmdb_public

Preferred

Name

kolbam

Role

alias

Source

HERB_v2

Preferred

Name

kolbam

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cholic AcidCHD;cholalic acid;cholicacidCholicacid熊胆;牛黄XIONG DAN;NIU HUANGBear Gall;Cow-bezoar (Ox-gallstone)Ursus arctos Linnaeus and Selenarctos thibetanus(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-Trihydroxycholan-24-oic acid sodium salt(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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,12S,13R,14S,17R)-3,7,12-trihydroxy-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 acid17beta-[1-Methyl-3-carboxypropyl]etiocholane-3alpha,7alpha,12alpha-triol3-&alpha,7-&alpha,12-&alpha-trihydroxy-5-&beta-cholanate3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoic acid3alpha,7alpha,12alpha-Trihydroxy-beta-cholanic acid3alpha,7alpha,12alpha-Trihydroxycholanic acid3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid5.beta.-Cholan-24-oic acid, 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5beta-Cholanic acid, 3alpha,7alpha,12alpha-trihydroxy- (7CI)5beta-Cholanic acid-3alpha,7alpha,12alpha-triol 5beta-Cholic acid73163-53-8 (NA SALT)81-25-481-25-4 (FREE ACID)AIDS017669C00695C1129_SIGMAC9377_SIGMACHEBI:16359CHOLATECholalic acidCholalinCholan-24-oic acid, 3,7,12-trihydroxy-, (3-alpha,5-beta,7-alpha,12-alpha)-Cholan-24-oic acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)- (9CI)CholbamCholic acid (8CI)CholsaeureColalinLMST04010001MLS001066422NSC-6135SMR000112165ST024722Spectrum5_002005kolbam2.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.

Cas

81-25-4

Hit

C1235

Herb

HBIN020249HBIN020389HBIN020404

Npass

NPC24656NPC80089

Tcmid

30771358838267

Tcmsp

MOL009807

Sym Map

SMIT10890SMIT14653SMIT22918

Pub Chem

221493

Tcmbank

TCMBANKIN003328TCMBANKIN054436TCMBANKIN059337

Etcm Ingredient

Cholic acid

Itcmdb Generated

ITX-INGREDIENT-04CA9FB91A30ITX-INGREDIENT-63F0E44DD21DITX-INGREDIENT-8CF65DDFB26FITX-INGREDIENT-AC518C32E7ADITX-INGREDIENT-C7F0755440CA

Attributes

Merged source attributes and domain-specific metadata.

Type

Metabolic ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

Mol Wt

408.5790000000002

Cas Id

81-25-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])([C@@](C([H])([H])[H])([H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C2([H])[H])[C@@]23 [H])[C@@]3([H])[C@]([H])(O[H])C4([H])[H])[C@@]4([H])C([H])([H])[C@]1([H])O[H]C1([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@](C([H])([H])[H])([C@]([C@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])([H])C([H ])([H])C3([H])[H])[C@@]34[H])[C@@]4([H])[C@]([H])(O[H])C2([H])[H])C1([H])[H]CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

37 Flag

C Count

Mol Log P

3.448700000000003

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

BHQCQFFYRZLCQQ-OELDTZBJSA-N

Ob Score

22.16822.168178

Suppress

Tcm Name

熊胆熊胆;牛黄

Tcm Name2

XIONG DAN;NIU HUANG

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/熊胆/structure/cholic acid.mol2/TCM_database/2003_3d_all/1371.mol2

Reference

5501, 5507, 5508

Num Hdonors

Tcm Name En

Bear Gall;Cow-bezoar (Ox-gallstone)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

Drug Likeness

0.571

Num Hacceptors

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([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

Molecule Weight

408.64

Num H Acceptors

Canonical Smiles

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

Herb Alias Names

cholic acid81-25-4Cholalic acidColalinCholalincholateCholsaeureCholbamcholicacidkolbam

Molecular Weight

408.290

Molecular Volume

296

Molecular Weight

408.57;408.6 g/mol409

Molecule Formula

C24H40O5

Molecular Formula

C24H40O5

Molecular Formula

C24H40O5

Molecular Formula

C24H40O5

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.865

Quantitative Estimate Of Drug Likeness（Qed）

0.571