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: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 692
- Core Entity Id
- 3962
- Source Entity Count
- 1
- Preferred Name
- 2,4,6-trimethyl-octane
- Name En
- Pubchem Id
- 545612
- Smiles Canonical
- CCC(C)CC(C)CC(C)C
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- XHNIFDXYGLPJLP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3
- Isomeric Smiles
- CCC(C)CC(C)CC(C)C
- Cas Id
- Ob Score
- 29.1407
- Mol Logp
- 4.1048
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,6-Trimethyl-Octane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,4,6-Trimethyl octane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4,6-Trimethyl-Octane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,6-trimethyl octane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,6-trimethyl-octane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,6-trimethyloctane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山柰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN NAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Galanga Resurrectionlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,4,6-TRIMETHYL OCTANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Trimethyloctane
Role
alias
Source
HERB_v2
Preferred
No
Name
62016-37-9
Role
alias
Source
HERB_v2
Preferred
No
Name
62016-37-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183304
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:183304
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30337937
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30337937
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000678
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000678
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00095995
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00095995
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 2,4,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octane, 2,4,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,6-Trimethyl octane2,4,6-trimethyloctane山柰SHAN NAIGalanga Resurrectionlily62016-37-9CHEBI:183304DTXSID30337937LMFA11000678NS00095995Octane, 2,4,6-trimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
62016-37-9
Herb
HBIN004255HBIN004256
Tcmid
21956
Tcmsp
MOL008261
Sym Map
SMIT09573SMIT18046
Tcm Id
8906
Pub Chem
545612
Tcmbank
TCMBANKIN004332TCMBANKIN060659
Etcm Ingredient
2,4,6-Trimethyl octane2,4,6-trimethyloctane
Itcmdb Generated
ITX-INGREDIENT-09AF01CD8442ITX-INGREDIENT-3C79C362F894ITX-INGREDIENT-632295C141F9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H24/c1-6-10(4)8-11(5)7-9(2)3/h9-11H,6-8H2,1-5H3
Mol Wt
156.313
Smiles
CCC(C)CC(C)CC(C)C
Mol Log P
4.104800000000004
Version
v1,v2
In Ch Ikey
XHNIFDXYGLPJLP-UHFFFAOYSA-N
Ob Score
29.14070129.1407013529.141
Suppress
0
Tcm Name
山柰
Tcm Name2
SHAN NAI
Mol2 Path
/TCM_database/2007_3d_all/21972.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Galanga Resurrectionlily
Drug Likeness
0.562
Num Hacceptors
0
Isomeric Smiles
CCC(C)CC(C)CC(C)C
Molecule Weight
156.35
Canonical Smiles
CCC(C)CC(C)CC(C)C
Herb Alias Names
2,4,6-Trimethyloctane62016-37-9Octane, 2,4,6-trimethyl-2,4,6-trimethyl-octane2,4,6-Trimethyloctane #DTXSID30337937CHEBI:183304LMFA11000678NS00095995
Molecular Weight
156.190
Molecular Weight
156.31 g/mol
Molecular Formula
C11H24
Molecular Formula
C11H24
Molecular Formula
C11H24
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.0160.043
Quantitative Estimate Of Drug Likeness（Qed）
0.562