ITCMDBv1
IngredientID 6846

Cholanoic acid

C24H40O2

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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: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6846
Core Entity Id
10789
Source Entity Count
1
Preferred Name
Cholanoic acid
Name En
Pubchem Id
92803
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])[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])([H])C4([H])[H])[C@@]4([H])C([H])([H])C1([H])[H]
Molecular Formula
C24H40O2
Molecular Weight
360.5820
Inchikey
RPKLZQLYODPWTM-LVVAJZGHSA-N
Inchi
InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,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]2CC[C@H]4[C@@]3(CCCC4)C)C
Cas Id
546-18-9
Ob Score
18.9520
Mol Logp
6.5363
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.6180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cholanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5 beta-Cholanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-beta-Cholanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5beta-cholanicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5beta-cholanicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5Β-Cholanicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5β-Cholanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cholanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cholanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cholanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cholanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cholanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
相思子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG SI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoraIhead PIant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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
No
Name
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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
No
Name
(5beta,17beta)-gamma-methylandrostane-17-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5
Role
alias
Source
HERB_v2
Preferred
No
Name
5.beta.-Cholanic acid
Role
alias
Source
TCMBank
Preferred
No
Name
546-18-9
Role
alias
Source
TCMBank
Preferred
No
Name
546-18-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-18-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Cholan-24-oic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
5beta-Cholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Cholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Cholan-24-oic acid (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5beta-Cholanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-Cholanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Cholanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-Cholanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5beta-Cholanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5|A-Cholanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Cholanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Androstane-17-butanoic acid, gamma-methyl-, (5beta,17beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:36238
Role
alias
Source
TCMBank
Preferred
No
Name
Cholan-24-oic acid, (5.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cholan-24-oic acid, (5beta)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Cholanic acid, (5beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholanic acid, (5beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Cholanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L 596205-0
Role
alias
Source
TCMBank
Preferred
No
Name
LMST04010441
Role
alias
Source
TCMBank
Preferred
No
Name
NSC18161
Role
alias
Source
TCMBank
Preferred
No
Name
Ursocholanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursocholanic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Ursocholanic acid
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5 beta-Cholanic acid5-beta-Cholanic acid5beta-cholanicacid5Β-Cholanicacid5β-Cholanic acid相思子XIANG SI ZICoraIhead PIant(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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-[(5S,8R,9S,10S,13R,14S,17R)-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(5beta,17beta)-gamma-methylandrostane-17-butanoic acid55.beta.-Cholanic acid546-18-95beta-Cholan-24-oic Acid5beta-Cholan-24-oic acid (8CI)5beta-Cholanic acid5beta-Cholanoic acid5|A-Cholanic acidA-Cholanic acidAndrostane-17-butanoic acid, gamma-methyl-, (5beta,17beta)-CHEBI:36238Cholan-24-oic acid, (5.beta.)-Cholan-24-oic acid, (5beta)- (9CI)Cholanic acid, (5beta)-L 596205-0LMST04010441NSC18161Ursocholanic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
546-18-9
Hit
C0474
Herb
HBIN011463HBIN020390
Npass
NPC42060
Tcmid
307703575
Tcmsp
MOL001446
Sym Map
SMIT03866SMIT14650
Pub Chem
928039548797
Tcmbank
TCMBANKIN008602TCMBANKIN010091TCMBANKIN029991TCMBANKIN059340
Etcm Ingredient
5 beta-Cholanic acid5-beta-Cholanic acidCholanoic acid
Itcmdb Generated
ITX-INGREDIENT-2A4109DE826EITX-INGREDIENT-309873F13958ITX-INGREDIENT-66BA5EDC435CITX-INGREDIENT-95C432F50FE8ITX-INGREDIENT-A9E94F996AD0ITX-INGREDIENT-E58B5B34F75E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
Mol Wt
360.5820000000002
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])[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])([H])C4([H])[H])[C@@]4([H])C([H])([H])C1([H])[H]CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Mol Log P
6.536300000000007
Version
v1,v2
In Ch Ikey
RPKLZQLYODPWTM-LVVAJZGHSA-N
Ob Score
18.95218.95221618.95221611
Suppress
0
Tcm Name
相思子
Tcm Name2
XIANG SI ZI
Mol2 Path
/TCM_database/2003_3d_all/1367.mol2/TCM_database/2007_3d_all/03575.mol2
Reference
6
Num Hdonors
1
Tcm Name En
CoraIhead PIantCoralhead Plant
Drug Likeness
0.618
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
Molecule Weight
360.64
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Herb Alias Names
5beta-Cholanic acidUrsocholanic acid546-18-95beta-Cholanoic acidCholanoic acid5beta-Cholan-24-oic acid5|A-Cholanic acid5-Beta-Cholanic AcidCholanic acid, (5beta)-5.beta.-Cholanic acid
Molecular Weight
360.300
Molecular Weight
360.57
Molecule Formula
C24H40O2
Molecular Formula
C24H40O2
Molecular Formula
C24H40O2
Molecular Formula
C24H40O2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.0360.0380.735
Quantitative Estimate Of Drug Likeness（Qed）
0.618