Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2253
- Core Entity Id
- 5692
- Source Entity Count
- 1
- Preferred Name
- 2-methyltridecane
- Name En
- Pubchem Id
- 15269
- Smiles Canonical
- CCCCCCCCCCCC(C)C
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3940
- Inchikey
- CJBFZKZYIPBBTO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC(C)C
- Cas Id
- 1560-96-9
- Ob Score
- 5.7499
- 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
2-Methyltridecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-METHYLTRIDECANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-METHYLTRIDECANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyltridecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyltridecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyltridecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1560-96-9
Role
alias
Source
TCMBank
Preferred
No
Name
1560-96-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1560-96-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-n-tridecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-n-tridecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-tridecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-tridecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
6UNR6OUH0J
Role
alias
Source
HERB_v2
Preferred
No
Name
6UNR6OUH0J
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:84277
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:84277
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30166027
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30166027
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridecane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecane, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6UNR6OUH0J
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6UNR6OUH0J
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1560-96-92-Methyl-n-tridecane2-methyl-tridecane6UNR6OUH0JCHEBI:84277DTXSID30166027Tridecane, 2-methyl-UNII-6UNR6OUH0J
Cross References
Trusted external identifiers retained for this final record.
Cas
1560-96-9
Herb
HBIN006102
Npass
NPC216435
Tcmsp
MOL005278
Sym Map
SMIT07061
Pub Chem
15269
Tcmbank
TCMBANKIN026916
Etcm Ingredient
2-METHYLTRIDECANE
Itcmdb Generated
ITX-INGREDIENT-89386DD7A0DA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H30/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h14H,4-13H2,1-3H3
Mol Wt
198.394
Cas Id
1560-96-9
Smiles
CCCCCCCCCCCC(C)C
Mol Log P
5.563300000000005
Version
v1,v2
In Ch Ikey
CJBFZKZYIPBBTO-UHFFFAOYSA-N
Ob Score
5.7498565.749856425.75
Suppress
0
Num Hdonors
0
Drug Likeness
0.403
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCC(C)C
Molecule Weight
198.44
Canonical Smiles
CCCCCCCCCCCC(C)C
Herb Alias Names
1560-96-9Tridecane, 2-methyl-2-Methyl-n-tridecaneUNII-6UNR6OUH0J6UNR6OUH0JCHEBI:84277DTXSID301660272-methyl-tridecaneTridecane, 2methyl
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)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.403