Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1221
- Core Entity Id
- 4551
- Source Entity Count
- 1
- Preferred Name
- 2,6,8-trimethyl-decane
- Name En
- Pubchem Id
- 545608
- Smiles Canonical
- CCC(C)CC(C)CCCC(C)C
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- SWDJLVOSNCGQGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3
- Isomeric Smiles
- CCC(C)CC(C)CCCC(C)C
- Cas Id
- 62108-26-3
- Ob Score
- 14.8170
- Mol Logp
- 4.8850
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6,8-Trimethyl decane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,8-Trimethyl-Decane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,8-Trimethyl-decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6,8-trimethyl-decane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,8-trimethyl-decane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,8-Trimethyldecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8-Trimethyldecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
62108-26-3
Role
alias
Source
HERB_v2
Preferred
No
Name
62108-26-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:88814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:88814
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-355312
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-355312
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50337934
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50337934
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 2,6,8-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 2,6,8-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00096002
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00096002
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27160787
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27160787
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,8-Trimethyl decane2,6,8-Trimethyldecane62108-26-3CHEBI:88814DB-355312DTXSID50337934Decane, 2,6,8-trimethyl-NS00096002Q27160787
Cross References
Trusted external identifiers retained for this final record.
Cas
62108-26-3
Herb
HBIN004857
Npass
NPC321317
Tcmsp
MOL003459
Sym Map
SMIT05522
Pub Chem
545608
Tcmbank
TCMBANKIN033344
Etcm Ingredient
2,6,8-Trimethyl decane
Itcmdb Generated
ITX-INGREDIENT-C49A34E8D4E7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-6-12(4)10-13(5)9-7-8-11(2)3/h11-13H,6-10H2,1-5H3
Mol Wt
184.367
Cas Id
62108-26-3
Smiles
CCC(C)CC(C)CCCC(C)C
Mol Log P
4.885000000000005
Version
v1,v2
In Ch Ikey
SWDJLVOSNCGQGB-UHFFFAOYSA-N
Ob Score
14.81714.8173315914.817332
Suppress
0
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
0
Isomeric Smiles
CCC(C)CC(C)CCCC(C)C
Molecule Weight
184.41
Canonical Smiles
CCC(C)CC(C)CCCC(C)C
Herb Alias Names
2,6,8-Trimethyldecane62108-26-3Decane, 2,6,8-trimethyl-2,6,8-Trimethyldecane #CHEBI:88814DTXSID50337934DB-355312NS00096002Q27160787
Molecular Weight
184.220
Molecular Weight
184.36
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.528