Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Experiment: 1Herb: 12Ingredient: 1Reference: 10Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33694
- Core Entity Id
- 40648
- Source Entity Count
- 1
- Preferred Name
- Spd
- Name En
- Pubchem Id
- 1102
- Smiles Canonical
- C(CCNCCCN)CN
- Molecular Formula
- C7H19N3
- Molecular Weight
- 145.2500
- Inchikey
- ATHGHQPFGPMSJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
- Isomeric Smiles
- C(CCNCCCN)CN
- Cas Id
- 124-20-9
- Ob Score
- 45.4098
- Mol Logp
- -0.3363
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4300
- Polar Surface Area
- 64.0600
- Molecular Volume
- 136.5100
- Alogp
- -1.1690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spd
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
SPD;spermidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spd
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spd
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spd
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spermidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spermidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spermidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spermidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Spermidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BIack Soyabean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
05292_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Butanediamine, N-(3-aminopropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Butanediamine, N-(3-aminopropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butanediamine, N-(3-aminopropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Diaminobutane, N-(3-aminopropyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,10-Triazadecane
Role
alias
Source
TCMBank
Preferred
No
Name
1,5,10-Triazadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,10-Triazadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Diamino-4-azaoctane
Role
alias
Source
TCMBank
Preferred
No
Name
124-20-9
Role
alias
Source
TCMBank
Preferred
No
Name
124-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
124-20-9 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
2C7H19N3.3H3O4P
Role
alias
Source
TCMBank
Preferred
No
Name
334-50-9 (TRIHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
4-04-00-01300 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Azaoctamethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Azaoctamethylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Azaoctamethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Azaoctane-1,8-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Azaoctane-1,8-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminobutyl-(3-aminopropyl)amine
Role
alias
Source
TCMBank
Preferred
No
Name
4-azaoctane-1,8-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
7712AH
Role
alias
Source
TCMBank
Preferred
No
Name
85558_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
85561_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26636
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS005223
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024427000
Role
alias
Source
TCMBank
Preferred
No
Name
API0004220
Role
alias
Source
TCMBank
Preferred
No
Name
Additive Screening Solution 30/Fluka kit no 78374
Role
alias
Source
TCMBank
Preferred
No
Name
BG01192050
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001276
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1698591
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002613
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000212
Role
alias
Source
TCMBank
Preferred
No
Name
C00315
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16610
Role
alias
Source
TCMBank
Preferred
No
Name
Dispermidine triphosphate
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_001007
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-689-0
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_001007
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001007
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000345
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002913
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005481
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001833
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001542
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000345
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-S-2501
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001047
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-6635730810
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00043283
Role
alias
Source
TCMBank
Preferred
No
Name
N'-(3-aminopropyl)butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANE
Role
alias
Source
TCMBank
Preferred
No
Name
N-(3-Aminopropyl)-1,4-butanediamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-(3-Aminopropyl)-1,4-diaminobutane
Role
alias
Source
TCMBank
Preferred
No
Name
N-(3-aminopropyl)butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(3-aminopropyl)butane-1,4-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
N1-(3-Aminopropyl)butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N1-(3-Aminopropyl)butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00015937-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024903-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024903-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004294
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_001007
Role
alias
Source
TCMBank
Preferred
No
Name
NSC528399 (TRIHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
PA(34)
Role
alias
Source
TCMBank
Preferred
No
Name
S0266_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S0385
Role
alias
Source
TCMBank
Preferred
No
Name
S2626_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
S4139_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066822.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000947
Role
alias
Source
TCMBank
Preferred
No
Name
SPERMIDINE
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000874
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000977
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001101
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001561
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000005
Role
alias
Source
TCMBank
Preferred
No
Name
Spermidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spermidin
Role
alias
Source
TCMBank
Preferred
No
Name
Spermidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Spermidine 0.1 M solution
Role
alias
Source
TCMBank
Preferred
No
Name
Spermidine solution
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0959
Role
alias
Source
TCMBank
Preferred
No
Name
bis(spermidine)
Role
alias
Source
TCMBank
Preferred
No
Name
spermidine
Role
alias
Source
HERB_v2
Preferred
No
Name
spermidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tris(phosphoric acid)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SPD;spermidineSpermidine黑大豆HEI DA DOUBIack Soyabean05292_FLUKA1,4-Butanediamine, N-(3-aminopropyl)-1,4-Diaminobutane, N-(3-aminopropyl)-1,5,10-Triazadecane1,8-Diamino-4-azaoctane124-20-9124-20-9 (FREE BASE)2C7H19N3.3H3O4P334-50-9 (TRIHYDROCHLORIDE)4-04-00-01300 (Beilstein Handbook Reference)4-Azaoctamethylenediamine4-Azaoctane-1,8-diamine4-aminobutyl-(3-aminopropyl)amine7712AH85558_FLUKA85561_FLUKAAI3-26636AIDS005223AKOS024427000API0004220Additive Screening Solution 30/Fluka kit no 78374BG01192050BPBio1_001276BRN 1698591BSPBio_002613Biomol-NT_000212C00315CHEBI:16610Dispermidine triphosphateDivK1c_001007EINECS 204-689-0IDI1_001007KBio1_001007KBio2_000345KBio2_002913KBio2_005481KBio3_001833KBioGR_001542KBioSS_000345Lopac-S-2501Lopac0_001047MCULE-6635730810MFCD00043283N'-(3-aminopropyl)butane-1,4-diamineN-(2-AMINO-PROPYL)-1,4-DIAMINOBUTANEN-(3-Aminopropyl)-1,4-butanediamineN-(3-Aminopropyl)-1,4-diaminobutaneN-(3-aminopropyl)butane-1,4-diamineN1-(3-Aminopropyl)butane-1,4-diamineNCGC00015937-01NCGC00024903-01NCGC00024903-03NCI60_004294NINDS_001007NSC528399 (TRIHYDROCHLORIDE)PA(34)S0266_SIGMAS0385S2626_SIGMAS4139_SIGMASDCCGMLS-0066822.P001SPBio_000947Spectrum2_000874Spectrum3_000977Spectrum4_001101Spectrum5_001561Spectrum_000005SpermidinSpermidine 0.1 M solutionSpermidine solutionTocris-0959bis(spermidine)tris(phosphoric acid)
Cross References
Trusted external identifiers retained for this final record.
Cas
124-20-9
Hit
C0412
Herb
HBIN044482HBIN044493
Npass
NPC193536
Tcmid
20130
Tcmsp
MOL008724
Sym Map
SMIT09959SMIT17770
Pub Chem
1102
Tcmbank
TCMBANKIN057282TCMBANKIN057976
Etcm Ingredient
Spermidine
Itcmdb Generated
ITX-INGREDIENT-74065F6136BFITX-INGREDIENT-B953479CDC98ITX-INGREDIENT-F6AD6FAD566E
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.37095
Jx
2.57084
Jy
2.66968
Bic
0.43248
Cic
1.95097
Phi
8.77344
Sic
0.41269
Log D
-4.089
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
-1.169
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
Mol Wt
145.25
Pmi X
4.2567
Cas Id
124-20-9
Energy
0.48
Sc 3 C
0
Sc 3 P
7
Smiles
C(CCNCCCN)CNN([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
Zagreb
34
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
6.60444
Chi V 1
4.0236
Chi V 2
2.38801
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
-0.3362999999999984
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.967
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
1.23325
In Ch Ikey
ATHGHQPFGPMSJY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.4098429645.40984345.41
Suppress
0
Tcm Name
黑大豆
Chi V 3 C
0
Chi V 3 P
1.36535
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
3
Iac Total
35.7644
Jurs Rasa
0.61359
Jurs Rncg
0.29839
Jurs Rncs
16.8384
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.3864
Jurs Sasa
342.452
Jurs Tasa
210.128
Jurs Tpsa
132.325
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.0315
Shadow Xz
39.9976
Shadow Yz
10.702
Shadow Nu
4.17069
Tcm Name2
HEI DA DOU
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/7847.mol2
Reference
658;658, 5508
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
9.88
Kappa 2 Am
8.88
Kappa 3 Am
9.02534
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
10.631
Es Sum S Nh3
0
Es Sum Ss Nh
3.285
Es Sum Sss N
0
Jurs Dpsa 1
-342.452
Jurs Dpsa 3
47.2167
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.10715
Jurs Fnsa 3
-0.13788
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
342.452
Jurs Pnsa 2
-379.146
Jurs Pnsa 3
-47.2167
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
117.274
Jurs Wnsa 2
-129.839
Jurs Wnsa 3
-16.1695
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
BIack Soyabean
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
7.083
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
-1.169
Admet Ext Ppb
-7.57733
Drug Likeness
0.43
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
19
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.01508
Shadow Xyfrac
0.76632
Shadow Xzfrac
0.82942
Shadow Yzfrac
0.72727
Strain Energy
1
Es Count Ss Ch2
7
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
145.158
Molecular Sasa
374.197
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1819
Shadow Ylength
4.32755
Shadow Zlength
3.40036
Admet Bbb Level
4
Isomeric Smiles
C(CCNCCCN)CN
Molecular Savol
317.058
Molecule Weight
145.29
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.232019
Admet Solubility
0.939
Canonical Smiles
C(CCNCCCN)CN
Herb Alias Names
spermidine124-20-91,5,10-Triazadecane4-AzaoctamethylenediamineSpermidinN1-(3-Aminopropyl)butane-1,4-diamine4-Azaoctane-1,8-diamineN-(3-aminopropyl)butane-1,4-diamineN'-(3-aminopropyl)butane-1,4-diamine1,4-Butanediamine, N-(3-aminopropyl)-
Minimized Energy
-0.52
Molecular Weight
145.160
Molecular Volume
136.51
Molecular Weight
145.246145.25 g/mol
Num Macro Chains
0
Molecular Formula
C7H19N3
Molecular Formula
C7H19N3
Molecular Formula
C7H19N3
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
136.802
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.492
Admet Ext Hepatotoxic
-3.64299
Admet Unknown Alog P98
0
Molecular Surface Area
194.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
0.365
Admet Ext Ppb Applicability#Md
10.1202
Fda Maximum Daily Dose (Fdamdd)
0.150
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.228
Admet Ext Ppb Applicability#Mdpvalue
0.873599
Molecular Fractional Polar Surface Area
0.329
Admet Ext Hepatotoxic Applicability#Md
6.67775
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001791
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999013
Quantitative Estimate Of Drug Likeness（Qed）
0.430