Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 85
- Core Entity Id
- 891
- Source Entity Count
- 1
- Preferred Name
- 21-methyl tricosanoic acid
- Name En
- Pubchem Id
- 5312324
- Smiles Canonical
- CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C24H48O2
- Molecular Weight
- 368.6460
- Inchikey
- ZFMBTKXCQZOFGH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)
- Isomeric Smiles
- CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
- Cas Id
- 36332-96-4
- Ob Score
- 18.1220
- Mol Logp
- 8.5290
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21-Methyl Tricosanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
21-methyl tricosanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21-methyl tricosanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-methyl tricosanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-methyl tricosanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21-Methyltricosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Methyltricosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
21-methyl tricosanoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
21-methyl-tricosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-methyltricosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180081
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01020232
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01020232
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3116306
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3116306
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZFMBTKXCQZOFGH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZFMBTKXCQZOFGH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21-Methyltricosanoate21-methyl tricosanoicacid21-methyl-tricosanoic acid21-methyltricosanoic acidCHEBI:180081LMFA01020232SCHEMBL3116306ZFMBTKXCQZOFGH-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
36332-96-4
Herb
HBIN003585
Tcmid
1476231685
Tcmsp
MOL007610
Sym Map
SMIT00896
Pub Chem
5312324
Tcmbank
TCMBANKIN004800
Etcm Ingredient
21-methyl tricosanoic acid
Itcmdb Generated
ITX-INGREDIENT-F6FBDC9134C5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)
Mol Wt
368.6460000000001
Cas Id
36332-96-4
Smiles
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
Mol Log P
8.529000000000007
Version
v1,v2
In Ch Ikey
ZFMBTKXCQZOFGH-UHFFFAOYSA-N
Ob Score
18.12218.1221616518.122162
Suppress
0
Num Hdonors
1
Drug Likeness
0.206
Num Hacceptors
1
Isomeric Smiles
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
Molecule Weight
368.72
Canonical Smiles
CCC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
21-methyltricosanoic acid21-methyl-tricosanoic acidLMFA0102023221-Methyltricosanoate21-Methyl-tricosanoateSCHEMBL3116306CHEBI:180081ZFMBTKXCQZOFGH-UHFFFAOYSA-N
Molecular Weight
368.370
Molecular Weight
368.64
Molecule Formula
C24H48O2
Molecular Formula
C24H48O2
Molecular Formula
C24H48O2
Molecular Formula
C24H48O2
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.206