Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6235
- Core Entity Id
- 10113
- Source Entity Count
- 1
- Preferred Name
- 4-methyltridecane
- Name En
- Pubchem Id
- 117325
- Smiles Canonical
- CCCCCCCCCC(C)CCC
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3940
- Inchikey
- BPHJCXVZYVVFBT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCC(C)CCC
- Cas Id
- 26730-12-1
- Ob Score
- 14.7819
- Mol Logp
- 5.5633
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methyltridecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Methyltridecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methyltridecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methyltridecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methyltridecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methyltridecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26730-12-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26730-12-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyltridecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methyltridecan
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methyl tridecane
Role
alias
Source
TCMBank
Preferred
No
Name
4-methyl-tridecane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methyl-tridecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132281
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132281
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID5032317
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5032317
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID1058630
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID1058630
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridecane, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecane, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26730-12-14-Methyltridecan4-methyl tridecane4-methyl-tridecaneCHEBI:132281DTXCID5032317DTXSID1058630Tridecane, 4-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
26730-12-1
Herb
HBIN010724
Npass
NPC324781
Tcmid
37784
Tcmsp
MOL009151
Sym Map
SMIT10320
Pub Chem
117325
Tcmbank
TCMBANKIN023389
Etcm Ingredient
4-Methyltridecane
Itcmdb Generated
ITX-INGREDIENT-D4D150B1CC80
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-13-14(3)12-5-2/h14H,4-13H2,1-3H3
Mol Wt
198.394
Cas Id
26730-12-1
Smiles
CCCCCCCCCC(C)CCC
Mol Log P
5.563300000000005
Version
v1,v2
In Ch Ikey
BPHJCXVZYVVFBT-UHFFFAOYSA-N
Ob Score
14.78189114.7818911514.782
Suppress
0
Num Hdonors
0
Drug Likeness
0.403
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCC(C)CCC
Molecule Weight
198.44
Canonical Smiles
CCCCCCCCCC(C)CCC
Herb Alias Names
26730-12-1Tridecane, 4-methyl-4-methyl-tridecaneDTXSID1058630CHEBI:1322814-MethyltridecanTridecane, 4methylTridecane,4-methyl-DTXCID5032317
Molecular Weight
198.230
Molecular Weight
198.39
Molecular Formula
C14H30
Molecular Formula
C14H30
Molecular Formula
C14H30
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.403