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
- 27602
- Core Entity Id
- 33865
- Source Entity Count
- 1
- Preferred Name
- Nigrifactin
- Name En
- Pubchem Id
- 5281688
- Smiles Canonical
- CC=CC=CC=CC1=NCCCC1
- Molecular Formula
- C12H17N
- Molecular Weight
- 175.2750
- Inchikey
- DHQABWCNLXWKMG-ILWUCBPQSA-N
- Inchi
- InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
- Isomeric Smiles
- C/C=C/C=C/C=C/C1=NCCCC1
- Cas Id
- Ob Score
- Mol Logp
- 3.2998
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrifactin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nigrifactin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigrifactin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nigrifactin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nigrifactin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nigrifactin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Unsteadiness mould’s metabolite
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
23943-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
23943-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYWA
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYWA
Role
alias
Source
HERB_v2
Preferred
No
Name
C10162
Role
alias
Source
HERB_v2
Preferred
No
Name
C10162
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7571
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7571
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415178
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415178
Role
alias
Source
HERB_v2
Preferred
No
Name
Q6042919
Role
alias
Source
HERB_v2
Preferred
No
Name
Q6042919
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Unsteadiness mould’s metabolite23943-03-56-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridineAC1NQYWAC10162CHEBI:7571DTXSID80415178Q6042919
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036953
Npass
NPC634
Tcmid
15562
Sym Map
SMIT25726
Pub Chem
5281688
Tcmbank
TCMBANKIN042856
Etcm Ingredient
Nigrifactin
Itcmdb Generated
ITX-INGREDIENT-4216D574638EITX-INGREDIENT-AC3B3B58FFDE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+
Mol Wt
175.2749999999999
Mol Log P
3.299800000000002
Version
v2
In Ch Ikey
DHQABWCNLXWKMG-ILWUCBPQSA-N
Suppress
0
Tcm Name2
Unsteadiness mould’s metabolite
Mol2 Path
/TCM_database/2007_3d_all/15571.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.584
Num Hacceptors
1
Isomeric Smiles
C/C=C/C=C/C=C/C1=NCCCC1
Canonical Smiles
CC=CC=CC=CC1=NCCCC1
Herb Alias Names
23943-03-56-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2,3,4,5-tetrahydropyridineC10162AC1NQYWACHEBI:7571DTXSID80415178Q6042919
Molecular Weight
175.140
Molecular Weight
175.27 g/mol
Molecular Formula
C12H17N
Molecular Formula
C12H17N
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.328
Quantitative Estimate Of Drug Likeness（Qed）
0.584