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
- 5750
- Core Entity Id
- 9579
- Source Entity Count
- 1
- Preferred Name
- 4,8-dimethyl-1,7-nonadiene
- Name En
- Pubchem Id
- 534956
- Smiles Canonical
- CC(CCC=C(C)C)CC=C
- Molecular Formula
- C11H20
- Molecular Weight
- 152.2810
- Inchikey
- WJBLCSOLILMHEZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H20/c1-5-7-11(4)9-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3
- Isomeric Smiles
- CC(CCC=C(C)C)CC=C
- Cas Id
- Ob Score
- Mol Logp
- 3.9450
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,8-Dimethyl-1,7-Nonadiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,8-Dimethyl-1,7-Nonadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,8-Dimethyl-1,7-nonadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,8-dimethyl-1,7-nonadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,8-dimethyl-1,7-nonadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,8-dimethyl-1,7-nonadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-Nonadiene, 4,8-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-Nonadiene, 4,8-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
62108-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
62108-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-357741
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-357741
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50336609
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50336609
Role
alias
Source
itcmdb_public
Preferred
No
Name
WJBLCSOLILMHEZ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
WJBLCSOLILMHEZ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,7-Nonadiene, 4,8-dimethyl-62108-28-5DB-357741DTXSID50336609WJBLCSOLILMHEZ-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010146
Npass
NPC188909
Tcmid
40803
Sym Map
SMIT21454
Pub Chem
534956
Tcmbank
TCMBANKIN014630
Etcm Ingredient
4,8-Dimethyl-1,7-nonadiene
Itcmdb Generated
ITX-INGREDIENT-0B76CF364B17ITX-INGREDIENT-B709C01C0FF3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H20/c1-5-7-11(4)9-6-8-10(2)3/h5,8,11H,1,6-7,9H2,2-4H3
Mol Wt
152.281
Smiles
CC(CCC=C(C)C)CC=C
Mol Log P
3.945000000000003
Version
v2
In Ch Ikey
WJBLCSOLILMHEZ-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.523
Num Hacceptors
0
Isomeric Smiles
CC(CCC=C(C)C)CC=C
Canonical Smiles
CC(CCC=C(C)C)CC=C
Herb Alias Names
62108-28-51,7-Nonadiene, 4,8-dimethyl-DTXSID50336609WJBLCSOLILMHEZ-UHFFFAOYSA-NDB-357741
Molecular Weight
152.160
Molecular Weight
152.28 g/mol
Molecular Formula
C11H20
Molecular Formula
C11H20
Molecular Formula
C11H20
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.523