Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 5Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17499
- Core Entity Id
- 22619
- Source Entity Count
- 1
- Preferred Name
- Docosanoate
- Name En
- Pubchem Id
- 5460660
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
- Molecular Formula
- C22H43O2-
- Molecular Weight
- 339.5840
- Inchikey
- UKMSUNONTOPOIO-UHFFFAOYSA-M
- Inchi
- InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
- Cas Id
- 16529-65-0
- Ob Score
- 15.6880
- Mol Logp
- 6.5582
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.2360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Behenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Docosanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Docosanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Docosanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Docosanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
CH3-[CH2]20-COO(-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]20-COO(-)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:23858
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:23858
Role
alias
Source
HERB_v2
Preferred
No
Name
Q28487669
Role
alias
Source
HERB_v2
Preferred
No
Name
Q28487669
Role
alias
Source
itcmdb_public
Preferred
No
Name
UKMSUNONTOPOIO-UHFFFAOYSA-M
Role
alias
Source
HERB_v2
Preferred
No
Name
UKMSUNONTOPOIO-UHFFFAOYSA-M
Role
alias
Source
itcmdb_public
Preferred
No
Name
behenate
Role
alias
Source
HERB_v2
Preferred
No
Name
behenate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BehenateCH3-[CH2]20-COO(-)CHEBI:23858Q28487669UKMSUNONTOPOIO-UHFFFAOYSA-M
Cross References
Trusted external identifiers retained for this final record.
Cas
16529-65-0
Herb
HBIN017697HBIN024357
Npass
NPC171736
Tcmid
309233366339282
Tcmsp
MOL000399
Sym Map
SMIT03008
Pub Chem
5460660
Tcmbank
TCMBANKIN061117
Etcm Ingredient
Docosanoate
Itcmdb Generated
ITX-INGREDIENT-4B065BBE71BF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1
Mol Wt
339.5840000000001
Cas Id
16529-65-0
Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Mol Log P
6.558200000000006
Version
v1,v2
In Ch Ikey
UKMSUNONTOPOIO-UHFFFAOYSA-M
Ob Score
15.68815.68844863
Suppress
0
Num Hdonors
0
Drug Likeness
0.236
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Molecule Weight
340.66
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Herb Alias Names
behenateCHEBI:23858UKMSUNONTOPOIO-UHFFFAOYSA-MCH3-[CH2]20-COO(-)Q28487669
Molecular Weight
339.330
Molecular Weight
339.6 g/mol
Molecular Formula
C22H43O2-
Molecular Formula
C22H43O2-
Molecular Formula
C22H43O2-
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.229