ITCMDBv1
IngredientID 28066

Tricosanoic acid

C23H46O2

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28066
Core Entity Id
34382
Source Entity Count
1
Preferred Name
Tricosanoic acid
Name En
Pubchem Id
17085
Smiles Canonical
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Molecular Formula
C23H46O2
Molecular Weight
354.6190
Inchikey
XEZVDURJDFGERA-UHFFFAOYSA-N
Inchi
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCC(=O)O
Cas Id
Ob Score
15.2918
Mol Logp
8.2830
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
21
Drug Likeness
0.2100
Polar Surface Area
37.0000
Molecular Volume
285.0000
Alogp
10.0000

Names

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

Name
N-Tricosanoicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tricosanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Tricosanoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-tricosanoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-tricosanoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tricosanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tricosanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tricosanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-Tricosanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-tricosanoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tricosanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
22FA
Role
alias
Source
itcmdb_public
Preferred
No
Name
22FA
Role
alias
Source
HERB_v2
Preferred
No
Name
2433-96-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2433-96-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:42394
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:42394
Role
alias
Source
HERB_v2
Preferred
No
Name
F23
Role
alias
Source
itcmdb_public
Preferred
No
Name
F23
Role
alias
Source
HERB_v2
Preferred
No
Name
FA 23:0
Role
alias
Source
HERB_v2
Preferred
No
Name
FA 23:0
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002808
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002808
Role
alias
Source
itcmdb_public
Preferred
No
Name
MUC9A0MS6V
Role
alias
Source
HERB_v2
Preferred
No
Name
MUC9A0MS6V
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRICOSANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRICOSANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricosylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Tricosylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tricosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Tricosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N-Tricosanoicacidn-Tricosanoic acid白扁豆羌活QIANG HUODolichos lablabIncised Notopterygium22FA2433-96-7CHEBI:42394F23FA 23:0MFCD00002808MUC9A0MS6VTricosylic acid13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
2433-96-7
Herb
HBIN037560HBIN046978
Npass
NPC155904NPC19047
Tcmid
215793018832100
Tcmsp
MOL001993
Sym Map
SMIT04319SMIT17976
Pub Chem
17085
Tcmbank
TCMBANKIN027008TCMBANKIN053735TCMBANKIN061123
Drug Bank
DB03500
Etcm Ingredient
n-Tricosanoic acid
Itcmdb Generated
ITX-INGREDIENT-5295BA55A4FFITX-INGREDIENT-693B8616E591ITX-INGREDIENT-A9590299205C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
10
In Ch I
InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
Mol Wt
354.6190000000001
Smiles
C(O[H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C( [H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C ([H])([H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H]CCCCCCCCCCCCCCCCCCCCCCC(=O)O
37 Flag
37
C Count
23
Mol Log P
8.283000000000008
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XEZVDURJDFGERA-UHFFFAOYSA-N
Ob Score
15.2918489715.292
Suppress
0
Tcm Name
白扁豆羌活
Tcm Name2
QIANG HUO
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/tricosanoic acid.mol2/TCM_database/2003_3d_all/8518.mol2
Reference
2
Num Hdonors
1
Tcm Name En
Dolichos lablabIncised Notopterygium
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
1
Drug Likeness
0.21
Num Hacceptors
1
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
354.69
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
TRICOSANOIC ACID2433-96-7n-Tricosanoic acidTricosylic acid22FAMFCD00002808MUC9A0MS6VCHEBI:42394F23FA 23:0
Molecular Weight
354.350
Molecular Volume
285
Molecular Weight
354.6 g/mol355
Molecular Formula
C23H46O2
Molecular Formula
C23H46O2
Molecular Formula
C23H46O2
Num Rotatable Bonds
21
Num Rotatable Bonds
21
Molecular Polar Surface Area
37
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.210