Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21225
- Core Entity Id
- 26778
- Source Entity Count
- 1
- Preferred Name
- Henicosyl formate
- Name En
- Pubchem Id
- 545651
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCOC=O
- Molecular Formula
- C22H44O2
- Molecular Weight
- 340.5920
- Inchikey
- ZMGJNJFHZNMVCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23/h22H,2-21H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCOC=O
- Cas Id
- 77899-03-7
- Ob Score
- 15.7928
- Mol Logp
- 7.5912
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Henicosyl Formate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Henicosyl Formate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Henicosyl formate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Henicosyl formate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Henicosyl formate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Henicosyl formate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Heneicosyl formate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Heneicosyl formate
Role
alias
Source
HERB_v2
Preferred
No
Name
77899-03-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
77899-03-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90337953
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90337953
Role
alias
Source
HERB_v2
Preferred
No
Name
Henicosyl formate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Henicosyl formate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2855749
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2855749
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZMGJNJFHZNMVCW-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZMGJNJFHZNMVCW-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
heneicosyl formate
Role
alias
Source
itcmdb_public
Preferred
No
Name
heneicosyl formate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Heneicosyl formate77899-03-7DTXSID90337953Henicosyl formate #SCHEMBL2855749ZMGJNJFHZNMVCW-UHFFFAOYSA-Nheneicosyl formate
Cross References
Trusted external identifiers retained for this final record.
Cas
77899-03-7
Herb
HBIN029041
Npass
NPC124205
Tcmid
42890
Tcmsp
MOL007039
Sym Map
SMIT08552
Pub Chem
545651
Tcmbank
TCMBANKIN061160
Etcm Ingredient
Henicosyl formate
Itcmdb Generated
ITX-INGREDIENT-65355590F124
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22-23/h22H,2-21H2,1H3
Mol Wt
340.592
Cas Id
77899-03-7
Smiles
CCCCCCCCCCCCCCCCCCCCCOC=O
Mol Log P
7.591200000000008
Version
v1,v2
In Ch Ikey
ZMGJNJFHZNMVCW-UHFFFAOYSA-N
Ob Score
15.79283115.7928314415.793
Suppress
0
Num Hdonors
0
Drug Likeness
0.159
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCOC=O
Molecule Weight
340.66
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCOC=O
Herb Alias Names
77899-03-71-Heneicosyl formateheneicosyl formateHenicosyl formate #SCHEMBL2855749DTXSID90337953ZMGJNJFHZNMVCW-UHFFFAOYSA-N
Molecular Weight
340.330
Molecular Weight
340.58
Molecular Formula
C22H44O2
Molecular Formula
C22H44O2
Molecular Formula
C22H44O2
Num Rotatable Bonds
21
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.159