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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1803
- Core Entity Id
- 5192
- Source Entity Count
- 1
- Preferred Name
- (2e,4e)-3,7-dimethyl-2,4-octadiene
- Name En
- Pubchem Id
- 5463316
- Smiles Canonical
- CC=C(C)C=CCC(C)C
- Molecular Formula
- C10H18
- Molecular Weight
- 138.2540
- Inchikey
- NXFMFYVNTLULFW-SOYUKNQTSA-N
- Inchi
- InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
- Isomeric Smiles
- C/C=C(\C)/C=C/CC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5549
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2E,4E)-3,7-Dimethyl-2,4-Octadiene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E)-3,7-Dimethyl-2,4-Octadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E)-3,7-Dimethyl-2,4-octadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,4e)-3,7-dimethyl-2,4-octadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,4e)-3,7-dimethyl-2,4-octadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E,4E)-3,7-dimethylocta-2,4-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-3,7-dimethylocta-2,4-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Octadiene, 3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Octadiene, 3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Octadiene, 3,7-dimethyl-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Octadiene, 3,7-dimethyl-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-DIMETHYL-2,4-OCTADIENE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-DIMETHYL-2,4-OCTADIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-2E,4E-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethylocta-2E,4E-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:187618
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:187618
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000046
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000046
Role
alias
Source
itcmdb_public
Preferred
No
Name
NXFMFYVNTLULFW-SOYUKNQTSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NXFMFYVNTLULFW-SOYUKNQTSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E)-3,7-dimethylocta-2,4-diene2,4-Octadiene, 3,7-dimethyl-2,4-Octadiene, 3,7-dimethyl-, (E,E)-3,7-DIMETHYL-2,4-OCTADIENE3,7-Dimethylocta-2E,4E-dieneCHEBI:187618LMFA11000046NXFMFYVNTLULFW-SOYUKNQTSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005550
Npass
NPC119903
Tcmid
41034
Sym Map
SMIT19739
Pub Chem
5463316
Tcmbank
TCMBANKIN003452
Itcmdb Generated
ITX-INGREDIENT-C2FF6C5FCBCC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5-6,8-9H,7H2,1-4H3/b8-6+,10-5+
Mol Wt
138.254
Smiles
CC=C(C)C=CCC(C)C
Mol Log P
3.554900000000003
Version
v2
In Ch Ikey
NXFMFYVNTLULFW-SOYUKNQTSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.523
Num Hacceptors
0
Isomeric Smiles
C/C=C(\C)/C=C/CC(C)C
Canonical Smiles
CC=C(C)C=CCC(C)C
Herb Alias Names
3,7-Dimethylocta-2E,4E-diene3,7-DIMETHYL-2,4-OCTADIENE(2E,4E)-3,7-dimethylocta-2,4-diene3,7-dimethyl-2,4-octadiene,2,4-Octadiene, 3,7-dimethyl-CHEBI:187618NXFMFYVNTLULFW-SOYUKNQTSA-NLMFA110000462,4-Octadiene, 3,7-dimethyl-, (E,E)-
Molecular Weight
138.25 g/mol
Molecular Formula
C10H18
Molecular Formula
C10H18
Num Rotatable Bonds
3