Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10498
- Core Entity Id
- 14830
- Source Entity Count
- 1
- Preferred Name
- Aminobutyl canavalmine
- Name En
- Pubchem Id
- 9994246
- Smiles Canonical
- C(CCNCCCCNCCCNCCCCN)CN
- Molecular Formula
- C15H37N5
- Molecular Weight
- 287.4960
- Inchikey
- ITSJFETYKWFREV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2
- Isomeric Smiles
- C(CCNCCCCNCCCNCCCCN)CN
- Cas Id
- Ob Score
- Mol Logp
- 0.4033
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aminobutyl Canavalmine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aminobutyl Canavalmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aminobutyl canavalmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aminobutyl canavalmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aminobutyl canavalmine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aminobutyl canavalmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-aminobutyl)[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(4-aminobutyl)[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,18-Diamino-5,9,14-triazaoctadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,18-Diamino-5,9,14-triazaoctadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
129225-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
129225-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191840
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191840
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001154127
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001154127
Role
alias
Source
itcmdb_public
Preferred
No
Name
N'-(4-Aminobutyl)canavalmine
Role
alias
Source
HERB_v2
Preferred
No
Name
N'-(4-Aminobutyl)canavalmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N1-(4-Aminobutyl)-N4-[3-[(4-aminobutyl)amino]propyl]-1,4-butanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N1-(4-Aminobutyl)-N4-[3-[(4-aminobutyl)amino]propyl]-1,4-butanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3159091
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3159091
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-aminobutyl)[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]amine1,18-Diamino-5,9,14-triazaoctadecane129225-32-7CHEBI:191840DTXSID001154127N'-(4-Aminobutyl)canavalmineN'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamineN1-(4-Aminobutyl)-N4-[3-[(4-aminobutyl)amino]propyl]-1,4-butanediamineSCHEMBL3159091
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015857
Npass
NPC73397
Tcmid
1045
Sym Map
SMIT14261
Pub Chem
9994246
Tcmbank
TCMBANKIN038694
Etcm Ingredient
Aminobutyl canavalmine
Itcmdb Generated
ITX-INGREDIENT-40493838627A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2
Mol Wt
287.496
Smiles
C(CCNCCCCNCCCNCCCCN)CN
Mol Log P
0.4033000000000038
Version
v1,v2
In Ch Ikey
ITSJFETYKWFREV-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/01045.mol2
Reference
660
Num Hdonors
5
Drug Likeness
0.25
Num Hacceptors
5
Isomeric Smiles
C(CCNCCCCNCCCNCCCCN)CN
Canonical Smiles
C(CCNCCCCNCCCNCCCCN)CN
Herb Alias Names
1,18-Diamino-5,9,14-triazaoctadecaneN'-(4-Aminobutyl)canavalmineSCHEMBL3159091CHEBI:191840DTXSID001154127129225-32-7(4-aminobutyl)[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]amineN'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamineN1-(4-Aminobutyl)-N4-[3-[(4-aminobutyl)amino]propyl]-1,4-butanediamine
Molecular Weight
287.300
Molecule Formula
C15H37N5
Molecular Formula
C15H37N5
Molecular Formula
C15H37N5
Molecular Formula
C15H37N5
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.179
Quantitative Estimate Of Drug Likeness（Qed）
0.250