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: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42
- Core Entity Id
- 451
- Source Entity Count
- 1
- Preferred Name
- 21964-48-7
- Name En
- Pubchem Id
- 30874
- Smiles Canonical
- C=CCCCCCCCCCC=C
- Molecular Formula
- C13H24
- Molecular Weight
- 180.3350
- Inchikey
- BPHFKBMQSYYNGQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-13H2
- Isomeric Smiles
- C=CCCCCCCCCCC=C
- Cas Id
- 21964-48-7
- Ob Score
- 22.8900
- Mol Logp
- 4.8693
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21964-48-7
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
21964-48-7
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
21964-48-7
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21964-48-7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21964-48-7
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21964-48-7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,12-TRIDECADIENE
Role
alias
Source
TCMBank
Preferred
No
Name
1,12-TRIDECADIENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,12-TRIDECADIENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006325203
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006325203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:151033
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:151033
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8098863
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8098863
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20176372
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20176372
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00096186
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00096186
Role
alias
Source
itcmdb_public
Preferred
No
Name
trideca-1,12-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
trideca-1,12-diene
Role
alias
Source
TCMBank
Preferred
No
Name
trideca-1,12-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
tridecadiene-1,12
Role
alias
Source
HERB_v2
Preferred
No
Name
tridecadiene-1,12
Role
alias
Source
TCMBank
Preferred
No
Name
tridecadiene-1,12
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,12-TRIDECADIENEAKOS006325203CHEBI:151033DTXCID8098863DTXSID20176372NS00096186trideca-1,12-dienetridecadiene-1,12
Cross References
Trusted external identifiers retained for this final record.
Cas
21964-48-7
Herb
HBIN003536
Tcmsp
MOL010000
Sym Map
SMIT11079
Pub Chem
30874
Tcmbank
TCMBANKIN000900
Etcm Ingredient
21964-48-7
Itcmdb Generated
ITX-INGREDIENT-ABA1255D7546
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-4H,1-2,5-13H2
Mol Wt
180.335
Cas Id
21964-48-7
Smiles
C=CCCCCCCCCCC=C
Mol Log P
4.869300000000004
Version
v1,v2
In Ch Ikey
BPHFKBMQSYYNGQ-UHFFFAOYSA-N
Ob Score
22.8922.8902217522.890222
Suppress
0
Num Hdonors
0
Drug Likeness
0.332
Num Hacceptors
0
Isomeric Smiles
C=CCCCCCCCCCC=C
Molecule Weight
180.37
Canonical Smiles
C=CCCCCCCCCCC=C
Herb Alias Names
1,12-TRIDECADIENEtrideca-1,12-dienetridecadiene-1,12DTXSID20176372DTXCID8098863CHEBI:151033AKOS006325203NS00096186
Molecular Weight
180.190
Molecular Weight
180.33
Molecular Formula
C13H24
Molecular Formula
C13H24
Molecular Formula
C13H24
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.045
Quantitative Estimate Of Drug Likeness（Qed）
0.332