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: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31118
- Core Entity Id
- 37773
- Source Entity Count
- 1
- Preferred Name
- Putrescine
- Name En
- Pubchem Id
- 1045
- Smiles Canonical
- C(CCN)CN
- Molecular Formula
- C4H12N2
- Molecular Weight
- 88.1540
- Inchikey
- KIDHWZJUCRJVML-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
- Isomeric Smiles
- C(CCN)CN
- Cas Id
- 1071-98-3
- Ob Score
- 81.2250
- Mol Logp
- -0.3160
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4650
- Polar Surface Area
- 52.0400
- Molecular Volume
- 85.0600
- Alogp
- -0.8350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Putrescine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Putrescine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Putrescine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Putrescine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
putrescine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.,.omega.-Butanediamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Butylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Butylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Butylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Diamino-n-butane
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Tetramethylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-butanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-butanediamine
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-butanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-diaminobutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-diaminobutane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-diaminobutane
Role
alias
Source
TCMBank
Preferred
No
Name
1071-98-3
Role
alias
Source
TCMBank
Preferred
No
Name
110-60-1
Role
alias
Source
TCMBank
Preferred
No
Name
110-60-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
110-60-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butynedinitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-Butynedinitrile (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
32790_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
32791_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
333-93-7 (DIHYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
4-04-00-01283 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutylamine
Role
alias
Source
TCMBank
Preferred
No
Name
A821757
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NS0M0
Role
alias
Source
TCMBank
Preferred
No
Name
ACETYLENEDICARBONITRILE
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-25444
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS081098
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0605282
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1735267
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002875
Role
alias
Source
TCMBank
Preferred
No
Name
BUTANE,1,4-DIAMINO
Role
alias
Source
TCMBank
Preferred
No
Name
Butylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
Butylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
C00134
Role
alias
Source
TCMBank
Preferred
No
Name
C02896
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6751
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17148
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1255652
Role
alias
Source
TCMBank
Preferred
No
Name
D13208_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Dicyanoacetylene
Role
alias
Source
TCMBank
Preferred
No
Name
Dicyanoethyne
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000716
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-782-3
Role
alias
Source
TCMBank
Preferred
No
Name
H2N(CH2)4NH2
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000716
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000716
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002126
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004694
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007262
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002375
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000933
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_002126
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-P-7505
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000972
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015837-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00180885-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_004431
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000716
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5861
Role
alias
Source
TCMBank
Preferred
No
Name
NSC60545
Role
alias
Source
TCMBank
Preferred
No
Name
PUT
Role
alias
Source
TCMBank
Preferred
No
Name
PUTRESCINE
Role
alias
Source
TCMBank
Preferred
No
Name
Putrescin
Role
alias
Source
HERB_v2
Preferred
No
Name
Putrescin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Putrescin
Role
alias
Source
TCMBank
Preferred
No
Name
Putreszin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL313163
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066929.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001969
Role
alias
Source
TCMBank
Preferred
No
Name
Sous-azote de carbone [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001935
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001198
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000237
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001005
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001646
Role
alias
Source
TCMBank
Preferred
No
Name
Tetramethyldiamine
Role
alias
Source
TCMBank
Preferred
No
Name
Tetramethyldiamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetramethyldiamine
Role
alias
Source
HERB_v2
Preferred
No
Name
VZ34178
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/005579
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02039983
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,omega-Diamine
Role
alias
Source
TCMBank
Preferred
No
Name
but-2-ynedinitrile
Role
alias
Source
TCMBank
Preferred
No
Name
butane-1,4-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
butane-1,4-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
butane-1,4-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
butane-1,4-diamine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
tetramethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
tetramethylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
tetramethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
酱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Soy Sauce
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BarIey Germinating Fruit-MAI YA-麦芽
Role
alias
Source
TCMBank
Preferred
No
Name
Ginseng-REN SHEN-人参
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.,.omega.-Butanediamine1,4-Butylenediamine1,4-Diamino-n-butane1,4-Tetramethylenediamine1,4-butanediamine1,4-diaminobutane1071-98-3110-60-12-Butynedinitrile2-Butynedinitrile (9CI)32790_FLUKA32791_FLUKA333-93-7 (DIHYDROCHLORIDE)4-04-00-01283 (Beilstein Handbook Reference)4-aminobutylamineA821757AC1NS0M0ACETYLENEDICARBONITRILEAI3-25444AIDS081098BRN 0605282BRN 1735267BSPBio_002875BUTANE,1,4-DIAMINOButylenediamineC00134C02896CCRIS 6751CHEBI:17148CHEMBL1255652D13208_ALDRICHDicyanoacetyleneDicyanoethyneDivK1c_000716EINECS 203-782-3H2N(CH2)4NH2IDI1_000716InChI=1/C4H12N2/c5-3-1-2-4-6/h1-6HKBio1_000716KBio2_002126KBio2_004694KBio2_007262KBio3_002375KBioGR_000933KBioSS_002126Lopac-P-7505Lopac0_000972NCGC00015837-01NCGC00180885-01NCI60_004431NINDS_000716NSC5861NSC60545PUTPutrescinPutreszinSCHEMBL313163SDCCGMLS-0066929.P001SPBio_001969Sous-azote de carbone [French]Spectrum2_001935Spectrum3_001198Spectrum4_000237Spectrum5_001005Spectrum_001646TetramethyldiamineVZ34178ZERO/005579ZINC02039983alpha,omega-Diaminebut-2-ynedinitrilebutane-1,4-diaminebutane-1,4-diamine hydrochloridetetramethylenediamine酱JIANGSoy SauceBarIey Germinating Fruit-MAI YA-麦芽Ginseng-REN SHEN-人参
Cross References
Trusted external identifiers retained for this final record.
Cas
1071-98-3110-60-1
Hit
C0340
Herb
HBIN041332
Npass
NPC309330
Tcmid
18216
Tcmsp
MOL010856
Sym Map
SMIT00800
Pub Chem
1045
Tcmbank
TCMBANKIN029647TCMBANKIN057044
Drug Bank
DB01917
Etcm Ingredient
Putrescine
Itcmdb Generated
ITX-INGREDIENT-42E66F164BCBITX-INGREDIENT-BCB3A2ACC11D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
2.28702
Jy
2.35407
Bic
0.6826
Cic
0.99999
Phi
4.8544
Sic
0.61314
Log D
-2.799
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
-0.835
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Mol Wt
88.15400000000001
Pmi X
2.48535
Cas Id
1071-98-3
Energy
0.34
Sc 3 C
0
Sc 3 P
3
Smiles
C(CCN)CN
Zagreb
18
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
3.98312
Chi V 1
2.31649
Chi V 2
1.28445
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
-0.3159999999999996
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.377
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
1.22439
In Ch Ikey
KIDHWZJUCRJVML-UHFFFAOYSA-N
Is Chiral
0
Ob Score
81.22581.22505281.22505236
Suppress
0
Tcm Name
酱
Admet Bbb
-1.252
Chi V 3 C
0
Chi V 3 P
0.65824
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
0
Hbd Count
2
Iac Total
22.0391
Jurs Rasa
0.52903
Jurs Rncg
0.43756
Jurs Rncs
24.6915
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.47096
Jurs Sasa
242.421
Jurs Tasa
128.25
Jurs Tpsa
114.171
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.5611
Shadow Xz
25.256
Shadow Yz
10.7577
Shadow Nu
2.73335
Tcm Name2
JIANG
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/7161.mol2
Reference
6658
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
5.92
Kappa 2 Am
4.92
Kappa 3 Am
5.26246
Num Hdonors
2
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
10.318
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-242.421
Jurs Dpsa 3
40.4639
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.75499
Jurs Fnsa 3
-0.16692
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
242.421
Jurs Pnsa 2
-183.025
Jurs Pnsa 3
-40.464
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
58.7681
Jurs Wnsa 2
-44.3691
Jurs Wnsa 3
-9.80933
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Soy Sauce
Admet Psa 2 D
53.08
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
3.681
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
2
Num H Donors
2
Admet Alog P98
-0.835
Admet Ext Ppb
-7.84233
Drug Likeness
0.465
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.55973
Shadow Xyfrac
0.71877
Shadow Xzfrac
0.79905
Shadow Yzfrac
0.71497
Strain Energy
0.5
Es Count Ss Ch2
4
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
88.1
Molecular Sasa
277.672
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.29485
Shadow Ylength
4.42469
Shadow Zlength
3.40052
Admet Bbb Level
3
Isomeric Smiles
C(CCN)CN
Molecular Savol
236.567
Molecule Weight
88.18
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.023361
Admet Solubility
0.931
Canonical Smiles
C(CCN)CN
Herb Alias Names
1,4-diaminobutane1,4-butanediamine110-60-1butane-1,4-diaminetetramethylenediamineButylenediaminePutrescin1,4-ButylenediamineTetramethyldiamine
Minimized Energy
-0.16
Molecular Weight
88.100
Molecular Volume
85.06
Molecular Weight
76.06
Molecule Formula
C4H12N2
Num Macro Chains
0
Molecular Formula
C4H12N2
Molecular Formula
C4N2
Molecular Formula
C4H12N2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
121.714
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.416
Admet Ext Hepatotoxic
-4.05616
Admet Unknown Alog P98
0
Molecular Surface Area
125.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
52.04
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.438
Admet Ext Ppb Applicability#Md
8.2052
Fda Maximum Daily Dose (Fdamdd)
0.158
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4123
Admet Ext Ppb Applicability#Mdpvalue
0.999952
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
6.63186
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99922
Quantitative Estimate Of Drug Likeness（Qed）
0.465