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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3734
- Core Entity Id
- 7337
- Source Entity Count
- 1
- Preferred Name
- 3,8-dimethyl-decane
- Name En
- 3,8-Dimethyldecane
- Pubchem Id
- 519396
- Smiles Canonical
- CCC(C)CCCCC(C)CC
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- KMAHIPNGGSOJSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-5-11(3)9-7-8-10-12(4)6-2/h11-12H,5-10H2,1-4H3
- Isomeric Smiles
- CCC(C)CCCCC(C)CC
- Cas Id
- Ob Score
- Mol Logp
- 4.6390
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,8- Dimethyl-Decane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,8- Dimethyl-Decane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,8- dimethyl-Decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,8-Dimethyldecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,8-dimethyl-decane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,8-dimethyl-decane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17312-55-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17312-55-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyldecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dimethyldecane
Role
alias
Source
HERB_v2
Preferred
No
Name
DECANE,3,8-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30333999
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30333999
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 3,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,8- Dimethyl-Decane3,8-Dimethyldecane17312-55-9DECANE,3,8-DIMETHYL-DTXSID30333999Decane, 3,8-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007834
Tcmid
42563
Sym Map
SMIT21063
Pub Chem
519396
Tcmbank
TCMBANKIN032478
Etcm Ingredient
3,8-Dimethyldecane
Itcmdb Generated
ITX-INGREDIENT-060812E7F54FITX-INGREDIENT-FEB9D978293A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H26/c1-5-11(3)9-7-8-10-12(4)6-2/h11-12H,5-10H2,1-4H3
Mol Wt
170.34
Smiles
CCC(C)CCCCC(C)CC
Mol Log P
4.639000000000005
Version
v2
In Ch Ikey
KMAHIPNGGSOJSM-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.488
Num Hacceptors
0
Isomeric Smiles
CCC(C)CCCCC(C)CC
Canonical Smiles
CCC(C)CCCCC(C)CC
Herb Alias Names
3,8-DimethyldecaneDecane, 3,8-dimethyl-17312-55-9DECANE,3,8-DIMETHYL-DTXSID30333999
Molecular Weight
170.200
Molecular Weight
170.33 g/mol
Molecular Formula
C12H26
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.488