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Herb: 10Ingredient: 1Target: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34278
- Core Entity Id
- 41296
- Source Entity Count
- 1
- Preferred Name
- Sym-homospermidine
- Name En
- Pubchem Id
- 368
- Smiles Canonical
- C(CCNCCCCN)CN
- Molecular Formula
- C8H21N3
- Molecular Weight
- 159.2770
- Inchikey
- UODZHRGDSPLRMD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
- Isomeric Smiles
- C(CCNCCCCN)CN
- Cas Id
- Ob Score
- Mol Logp
- 0.0538
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4390
- Polar Surface Area
- 64.0600
- Molecular Volume
- 149.8900
- Alogp
- -0.5900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sym-Homospermidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sym-homospermidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sym-homospermidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sym-Homospermidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sym-homospermidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Butanediamine, N-(4-aminobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butanediamine, N-(4-aminobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,11-triazaundecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6,11-triazaundecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4427-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4427-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57811
Role
alias
Source
TCMBank
Preferred
No
Name
Homospermidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homospermidine
Role
alias
Source
HERB_v2
Preferred
No
Name
N'-(4-aminobutyl)butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-aminobutyl)-1,4-butanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-aminobutyl)-1,4-butanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-aminobutyl)butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(4-azaniumylbutyl)butane-1,4-bis(aminium)
Role
alias
Source
TCMBank
Preferred
No
Name
N1-(4-aminobutyl)butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N1-(4-aminobutyl)butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
bis(4-aminobutyl)amine
Role
alias
Source
HERB_v2
Preferred
No
Name
bis(4-aminobutyl)amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
sym-homospermidinium trication
Role
alias
Source
TCMBank
Preferred
No
Name
sym-homospermidinium(3+)
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-diaminodibutylamine,8ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
檀香; 水葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG; SHUI HU LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sandalwood; Common Waterhyacinth
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Butanediamine, N-(4-aminobutyl)-1,6,11-triazaundecane4427-76-3CHEBI:57811HomospermidineN'-(4-aminobutyl)butane-1,4-diamineN-(4-aminobutyl)-1,4-butanediamineN-(4-aminobutyl)butane-1,4-diamineN-(4-azaniumylbutyl)butane-1,4-bis(aminium)N1-(4-aminobutyl)butane-1,4-diaminebis(4-aminobutyl)aminesym-homospermidinium tricationsym-homospermidinium(3+)4,4'-diaminodibutylamine,8ci檀香; 水葫芦TAN XIANG; SHUI HU LUSandalwood; Common Waterhyacinth
Cross References
Trusted external identifiers retained for this final record.
Cas
4427-76-3
Herb
HBIN045213HBIN009928
Npass
NPC152949
Tcmid
9620
Sym Map
SMIT15782
Tcm Id
7932
Pub Chem
368
Tcmbank
TCMBANKIN029584TCMBANKIN021732TCMBANKIN054347
Etcm Ingredient
sym-Homospermidine
Itcmdb Generated
ITX-INGREDIENT-28CD486986A4ITX-INGREDIENT-988D23B4D580
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.30929
Jx
2.62045
Jy
2.71118
Bic
0.39413
Cic
2.15013
Phi
9.77221
Sic
0.37847
Log D
-3.746
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
-0.59
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Mol Wt
159.277
Pmi X
4.67178
Energy
0.38
Sc 3 C
0
Sc 3 P
8
Smiles
C(CCNCCCCN)CN
Zagreb
38
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
7.31155
Chi V 1
4.5236
Chi V 2
2.74156
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
0.05380000000000129
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.611
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
1.21895
In Ch Ikey
UODZHRGDSPLRMD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
檀香; 水葫芦
Admet Bbb
-1.379
Chi V 3 C
0
Chi V 3 P
1.61535
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
0
Hbd Count
3
Iac Total
39.0064
Jurs Rasa
0.64144
Jurs Rncg
0.28486
Jurs Rncs
16.2615
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.35855
Jurs Sasa
370.884
Jurs Tasa
237.903
Jurs Tpsa
132.981
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.2231
Shadow Xz
43.8046
Shadow Yz
10.742
Shadow Nu
4.5384
Tcm Name2
TAN XIANG; SHUI HU LU
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/3904.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.88
Kappa 2 Am
9.88
Kappa 3 Am
9.88
Num Hdonors
3
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
10.693
Es Sum S Nh3
0
Es Sum Ss Nh
3.343
Es Sum Sss N
0
Jurs Dpsa 1
-370.884
Jurs Dpsa 3
48.8806
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.15971
Jurs Fnsa 3
-0.1318
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
370.884
Jurs Pnsa 2
-430.115
Jurs Pnsa 3
-48.8806
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
137.555
Jurs Wnsa 2
-159.523
Jurs Wnsa 3
-18.129
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Sandalwood; Common Waterhyacinth
Admet Psa 2 D
65.89
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.462
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
-0.589
Admet Ext Ppb
-6.28211
Drug Likeness
0.439
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
2
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.38198
Shadow Xyfrac
0.76588
Shadow Xzfrac
0.83475
Shadow Yzfrac
0.71497
Strain Energy
1
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
159.174
Molecular Sasa
398.977
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4323
Shadow Ylength
4.41842
Shadow Zlength
3.40038
Admet Bbb Level
3
Isomeric Smiles
C(CCNCCCCN)CN
Molecular Savol
337.569
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34963
Admet Solubility
0.465
Canonical Smiles
C(CCNCCCCN)CN
Herb Alias Names
4427-76-3bis(4-aminobutyl)amineHomospermidine1,4-Butanediamine, N-(4-aminobutyl)-N-(4-aminobutyl)-1,4-butanediamine1,6,11-triazaundecaneN1-(4-aminobutyl)butane-1,4-diamineN-(4-aminobutyl)butane-1,4-diamineN'-(4-aminobutyl)butane-1,4-diamine
Minimized Energy
-0.62
Molecular Weight
159.170
Molecular Volume
149.89
Molecular Weight
159.27 g/mol
Molecule Formula
C8H21N3
Num Macro Chains
0
Molecular Formula
C8H21N3
Molecular Formula
C8H21N3
Molecular Formula
C8H21N3
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
136.802
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.005
Admet Ext Hepatotoxic
-4.0537
Admet Unknown Alog P98
0
Molecular Surface Area
211.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
64.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.342
Admet Ext Ppb Applicability#Md
10.2045
Fda Maximum Daily Dose (Fdamdd)
0.159
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4296
Admet Ext Ppb Applicability#Mdpvalue
0.84816
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
6.71091
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001141
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998834
Quantitative Estimate Of Drug Likeness（Qed）
0.439