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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2228
- Core Entity Id
- 5665
- Source Entity Count
- 1
- Preferred Name
- 2-methylhexadecane
- Name En
- Pubchem Id
- 15266
- Smiles Canonical
- CCCCCCCCCCCCCCC(C)C
- Molecular Formula
- C17H36
- Molecular Weight
- 240.4750
- Inchikey
- FNWWOHKUXFTKGN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C)C
- Cas Id
- 1560-92-5
- Ob Score
- 4.1930
- Mol Logp
- 6.7336
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylhexadecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-METHYLHEXADECANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-METHYLHEXADECANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylhexadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylhexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylhexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
0UAR331X65
Role
alias
Source
HERB_v2
Preferred
No
Name
0UAR331X65
Role
alias
Source
itcmdb_public
Preferred
No
Name
1560-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1560-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-hexadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-hexadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183297
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:183297
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID3088516
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID3088516
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10166025
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10166025
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000346
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000346
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-0UAR331X65
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0UAR331X65
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
0UAR331X651560-92-52-methyl-hexadecaneCHEBI:183297DTXCID3088516DTXSID10166025Hexadecane, 2-methyl-LMFA11000346UNII-0UAR331X65
Cross References
Trusted external identifiers retained for this final record.
Cas
1560-92-5
Herb
HBIN006064HBIN029266
Npass
NPC311873
Tcmid
40527
Tcmsp
MOL004590
Sym Map
SMIT06480
Pub Chem
15266
Tcmbank
TCMBANKIN061051
Etcm Ingredient
2-METHYLHEXADECANE
Itcmdb Generated
ITX-INGREDIENT-E437F603139F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H36/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)3/h17H,4-16H2,1-3H3
Mol Wt
240.4749999999999
Cas Id
1560-92-5
Smiles
CCCCCCCCCCCCCCC(C)C
Mol Log P
6.733600000000007
Version
v1,v2
In Ch Ikey
FNWWOHKUXFTKGN-UHFFFAOYSA-N
Ob Score
4.1929824.1929820194.193
Suppress
0
Num Hdonors
0
Drug Likeness
0.313
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCC(C)C
Molecule Weight
240.53
Canonical Smiles
CCCCCCCCCCCCCCC(C)C
Herb Alias Names
1560-92-5Hexadecane, 2-methyl-2-methyl-hexadecaneUNII-0UAR331X650UAR331X65DTXSID10166025DTXCID3088516CHEBI:183297LMFA11000346
Molecular Weight
240.280
Molecular Weight
240.5 g/mol
Molecular Formula
C17H36
Molecular Formula
C17H36
Molecular Formula
C17H36
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.313