Relationship Network
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10086
- Core Entity Id
- 14377
- Source Entity Count
- 1
- Preferred Name
- Alkaloid
- Name En
- Pubchem Id
- 6444364
- Smiles Canonical
- CC=CC=CC1=NCCCC1
- Molecular Formula
- C10H15N
- Molecular Weight
- 149.2370
- Inchikey
- CGPIOORMJIXSIM-AOGGBPEJSA-N
- Inchi
- InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-4,7H,5-6,8-9H2,1H3/b3-2+,7-4+
- Isomeric Smiles
- C/C=C/C=C/C1=NCCCC1
- Cas Id
- Ob Score
- Mol Logp
- 2.7436
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alkaloid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alkaloid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alkaloid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alkaloid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
AlkaloidⅠ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alkaloid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,E)-2,3,4,5-Tetrahydro-6-(1,3-pentadienyl)pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E)-2,3,4,5-Tetrahydro-6-(1,3-pentadienyl)pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-(3,4,5,6-Tetrahydropyridyl))-1,3-pentadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-(3,4,5,6-Tetrahydropyridyl))-1,3-pentadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-20-06-00143 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-20-06-00143 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
53696-65-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
53696-65-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(1E,3E)-penta-1,3-dienyl]-2,3,4,5-tetrahydropyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(1E,3E)-penta-1,3-dienyl]-2,3,4,5-tetrahydropyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid NA 337
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid NA 337
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1635995
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1635995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2,3,4,5-tetrahydro-6-(1,3-pentadienyl)-, (E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyridine, 2,3,4,5-tetrahydro-6-(1,3-pentadienyl)-, (E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17867336
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17867336
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-1-(2-(3,4,5,6-Tetrahydropyridinyl))-1,3-pentadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans,trans-1-(2-(3,4,5,6-Tetrahydropyridinyl))-1,3-pentadiene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AlkaloidⅠ(E,E)-2,3,4,5-Tetrahydro-6-(1,3-pentadienyl)pyridine1-(2-(3,4,5,6-Tetrahydropyridyl))-1,3-pentadiene5-20-06-00143 (Beilstein Handbook Reference)53696-65-46-[(1E,3E)-penta-1,3-dienyl]-2,3,4,5-tetrahydropyridineAlkaloid NA 337BRN 1635995Pyridine, 2,3,4,5-tetrahydro-6-(1,3-pentadienyl)-, (E,E)-SCHEMBL17867336trans,trans-1-(2-(3,4,5,6-Tetrahydropyridinyl))-1,3-pentadiene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015167
Tcmid
23632
Sym Map
SMIT18590SMIT18713SMIT22253
Pub Chem
6444364
Tcmbank
TCMBANKIN013444
Etcm Ingredient
AlkaloidⅠAlkaloidⅡ
Itcmdb Generated
ITX-INGREDIENT-5BF866E84D93ITX-INGREDIENT-C41C3747FF94ITX-INGREDIENT-D6BED7457B78
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-4,7H,5-6,8-9H2,1H3/b3-2+,7-4+
Mol Wt
149.237
Smiles
CC=CC=CC1=NCCCC1
Mol Log P
2.743600000000002
Version
v2
In Ch Ikey
CGPIOORMJIXSIM-AOGGBPEJSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.535
Num Hacceptors
1
Isomeric Smiles
C/C=C/C=C/C1=NCCCC1
Canonical Smiles
CC=CC=CC1=NCCCC1
Herb Alias Names
Alkaloid NA 337(E,E)-2,3,4,5-Tetrahydro-6-(1,3-pentadienyl)pyridineBRN 16359951-(2-(3,4,5,6-Tetrahydropyridyl))-1,3-pentadiene53696-65-4trans,trans-1-(2-(3,4,5,6-Tetrahydropyridinyl))-1,3-pentadiene5-20-06-00143 (Beilstein Handbook Reference)6-[(1E,3E)-penta-1,3-dienyl]-2,3,4,5-tetrahydropyridinePyridine, 2,3,4,5-tetrahydro-6-(1,3-pentadienyl)-, (E,E)-SCHEMBL17867336
Molecular Weight
175.080191.080
Molecular Formula
C7H13NO4C7H13NO5
Molecular Formula
C10H15N
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.0590.182
Quantitative Estimate Of Drug Likeness（Qed）
0.2370.281