Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16892
- Core Entity Id
- 21945
- Source Entity Count
- 1
- Preferred Name
- Diallyl
- Name En
- Pubchem Id
- 11598
- Smiles Canonical
- C=CCCC=C
- Molecular Formula
- C6H10
- Molecular Weight
- 82.1460
- Inchikey
- PYGSKMBEVAICCR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
- Isomeric Smiles
- C=CCCC=C
- Cas Id
- 41919-05-5
- Ob Score
- 50.9480
- Mol Logp
- 2.1386
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diallyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Diallyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diallyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diallyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diallyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diallyl
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.,.omega.-Hexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-HEXADIENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-HEXADIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Hexadiene
Role
alias
Source
TCMBank
Preferred
No
Name
128554_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
41919-05-5
Role
alias
Source
TCMBank
Preferred
No
Name
52440_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
592-42-7
Role
alias
Source
TCMBank
Preferred
No
Name
592-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Biallyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biallyl
Role
alias
Source
TCMBank
Preferred
No
Name
Biallyl
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-754-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-754-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-754-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexa-1,5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexa-1,5-diene
Role
alias
Source
TCMBank
Preferred
No
Name
Hexa-1,5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadiene (DOT)
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadiene (DOT)
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadiene (DOT)
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 60690
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4MTZ4764FI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4MTZ4764FI
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,omega-Hexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,omega-Hexadiene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.,.omega.-Hexadiene1,5-HEXADIENE128554_ALDRICH41919-05-552440_FLUKA592-42-7BiallylEINECS 209-754-7Hexa-1,5-dieneHexadiene (DOT)InChI=1/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6HNSC 60690UNII-4MTZ4764FIalpha,omega-Hexadiene
Cross References
Trusted external identifiers retained for this final record.
Cas
41919-05-5
Herb
HBIN023557
Tcmsp
MOL013024
Sym Map
SMIT13730
Pub Chem
11598
Tcmbank
TCMBANKIN012721
Etcm Ingredient
Diallyl
Itcmdb Generated
ITX-INGREDIENT-38717BA0DCDD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
Mol Wt
82.14599999999999
Cas Id
41919-05-5
Smiles
C=CCCC=C
Mol Log P
2.1386
Version
v1,v2
In Ch Ikey
PYGSKMBEVAICCR-UHFFFAOYSA-N
Ob Score
50.94850.94833550.9483355
Suppress
0
Num Hdonors
0
Drug Likeness
0.361
Num Hacceptors
0
Isomeric Smiles
C=CCCC=C
Molecule Weight
82.16
Canonical Smiles
C=CCCC=C
Herb Alias Names
1,5-HEXADIENE592-42-7Hexa-1,5-dieneBiallylHexadiene (DOT)alpha,omega-Hexadiene.alpha.,.omega.-HexadieneEINECS 209-754-7UNII-4MTZ4764FI
Molecular Weight
82.080
Molecular Weight
82.14
Molecular Formula
C6H10
Molecular Formula
C6H10
Molecular Formula
C6H10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.361