Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4707
- Core Entity Id
- 8422
- Source Entity Count
- 1
- Preferred Name
- 3-methyl eicosane
- Name En
- Pubchem Id
- 98417
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(C)CC
- Molecular Formula
- C21H44
- Molecular Weight
- 296.5830
- Inchikey
- GZCXIMGMPAZPPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 8.2940
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl Eicosane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl eicosane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl eicosane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl eicosane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl eicosane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Methyleicosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyleicosane
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylicosane #
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylicosane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyleicosane
Role
alias
Source
TCMBank
Preferred
No
Name
6418-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6418-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID501022117
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID501022117
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30880756
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30880756
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosane, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Eicosane, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosane, 3-methyl-(8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Eicosane, 3-methyl-(8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosane, 3-methyl-(8CI)(9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Eicosane, 3-methyl-(8CI)(9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 125394
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC125394
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methyleicosane3-Methylicosane #6418-46-8DTXCID501022117DTXSID30880756Eicosane, 3-methyl-Eicosane, 3-methyl-(8CI)Eicosane, 3-methyl-(8CI)(9CI)NSC 125394NSC125394
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008934
Tcmid
14327
Sym Map
SMIT16599
Tcm Id
24337
Pub Chem
98417
Tcmbank
TCMBANKIN026748
Etcm Ingredient
3-Methyl eicosane
Itcmdb Generated
ITX-INGREDIENT-DCA2C4930564
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H44/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3)5-2/h21H,4-20H2,1-3H3
Mol Wt
296.583
Smiles
CCCCCCCCCCCCCCCCCC(C)CC
Mol Log P
8.294000000000006
Version
v1,v2
In Ch Ikey
GZCXIMGMPAZPPM-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.237
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(C)CC
Canonical Smiles
CCCCCCCCCCCCCCCCCC(C)CC
Herb Alias Names
3-MethyleicosaneEicosane, 3-methyl-6418-46-8NSC 125394DTXSID308807563-Methylicosane #NSC125394Eicosane, 3-methyl-(8CI)DTXCID501022117Eicosane, 3-methyl-(8CI)(9CI)
Molecular Weight
296.340
Molecular Weight
296.6 g/mol
Molecular Formula
C21H44
Molecular Formula
C21H44
Molecular Formula
C21H44
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.237