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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13332
- Core Entity Id
- 17987
- Source Entity Count
- 1
- Preferred Name
- Cadaverine
- Name En
- Pubchem Id
- 273
- Smiles Canonical
- C(CCN)CCN
- Molecular Formula
- C5H14N2
- Molecular Weight
- 102.1810
- Inchikey
- VHRGRCVQAFMJIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
- Isomeric Smiles
- C(CCN)CCN
- Cas Id
- Ob Score
- Mol Logp
- 0.0741
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4940
- Polar Surface Area
- 52.0400
- Molecular Volume
- 98.4400
- Alogp
- -0.3780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cadaverine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cadaverine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cadaverine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cadaverine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cadaverine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Diaminopentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Diaminopentane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Pentamethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Pentamethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-pentanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-pentanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
462-94-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
462-94-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NS0M3
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26937
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-26937
Role
alias
Source
HERB_v2
Preferred
No
Name
Animal coniine
Role
alias
Source
HERB_v2
Preferred
No
Name
Animal coniine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadaverin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadaverin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cadaverine Hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-5862
Role
alias
Source
TCMBank
Preferred
No
Name
Pentamethylenediamine dihydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Pentane-1,5-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentane-1,5-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL344248
Role
alias
Source
TCMBank
Preferred
No
Name
pentamethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
pentamethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentane-1,5-diamine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
苔景天;重唇鱼;地下车轴草;豌豆;酱;草香豌豆;黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI JING TIAN;CHONG CHUN YU;DI XIA CHE ZHOU CAO;WAN DOU;JIANG;CAO XIANG WAN DOU;HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Biting Stonecrop;Skin-carp;Subterranean Clover ;Garden Pea;Soybean Paste;Indian Pea;BIack Soyabean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,5-Diaminopentane1,5-Pentamethylenediamine1,5-pentanediamine462-94-2AC1NS0M3AI3-26937Animal coniineCadaverinCadaverine HydrochlorideNSC-5862Pentamethylenediamine dihydrochloridePentane-1,5-diamineSCHEMBL344248pentamethylenediaminepentane-1,5-diamine hydrochloride苔景天;重唇鱼;地下车轴草;豌豆;酱;草香豌豆;黑大豆TAI JING TIAN;CHONG CHUN YU;DI XIA CHE ZHOU CAO;WAN DOU;JIANG;CAO XIANG WAN DOU;HEI DA DOUBiting Stonecrop;Skin-carp;Subterranean Clover ;Garden Pea;Soybean Paste;Indian Pea;BIack Soyabean
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019241
Npass
NPC306277
Tcmid
2845
Sym Map
SMIT14544
Pub Chem
273
Tcmbank
TCMBANKIN016146TCMBANKIN051201
Etcm Ingredient
Cadaverine
Itcmdb Generated
ITX-INGREDIENT-009605925BEBITX-INGREDIENT-A82CAD4C5134
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.55665
Jx
2.40368
Jy
2.46006
Bic
0.60219
Cic
1.25069
Phi
5.85234
Sic
0.55449
Log D
-2.382
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
-0.378
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Mol Wt
102.181
Pmi X
2.84223
Energy
0.23
Sc 3 C
0
Sc 3 P
4
Smiles
C(CCN)CCN
Zagreb
22
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
4.69023
Chi V 1
2.81649
Chi V 2
1.63801
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
0.07410000000000017
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.978
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.206
In Ch Ikey
VHRGRCVQAFMJIZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
苔景天;重唇鱼;地下车轴草;豌豆;酱;草香豌豆;黑大豆
Admet Bbb
-1.111
Chi V 3 C
0
Chi V 3 P
0.90824
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
2
Iac Total
25.326
Jurs Rasa
0.57201
Jurs Rncg
0.40873
Jurs Rncs
23.0649
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.42798
Jurs Sasa
267.276
Jurs Tasa
152.886
Jurs Tpsa
114.39
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
33.9646
Shadow Xz
28.9584
Shadow Yz
10.6826
Shadow Nu
3.09546
Tcm Name2
TAI JING TIAN;CHONG CHUN YU;DI XIA CHE ZHOU CAO;WAN DOU;JIANG;CAO XIANG WAN DOU;HEI DA DOU
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/1052.mol2
Reference
6, 658
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
6.91999
Kappa 2 Am
5.92
Kappa 3 Am
5.91999
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
10.456
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-267.276
Jurs Dpsa 3
41.8901
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.80824
Jurs Fnsa 3
-0.15673
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
267.276
Jurs Pnsa 2
-216.021
Jurs Pnsa 3
-41.8901
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
71.4363
Jurs Wnsa 2
-57.7371
Jurs Wnsa 3
-11.1962
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Biting Stonecrop;Skin-carp;Subterranean Clover ;Garden Pea;Soybean Paste;Indian Pea;BIack Soyabean
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
5.043
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
-0.378
Admet Ext Ppb
-8.38868
Drug Likeness
0.494
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
14
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.5886
Shadow Xyfrac
0.74699
Shadow Xzfrac
0.80922
Shadow Yzfrac
0.72727
Strain Energy
0.5
Es Count Ss Ch2
5
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
102.116
Molecular Sasa
302.452
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5248
Shadow Ylength
4.32007
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C(CCN)CCN
Molecular Savol
257.079
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96271
Admet Solubility
0.549
Canonical Smiles
C(CCN)CCN
Herb Alias Names
Pentane-1,5-diamine1,5-Diaminopentane462-94-21,5-pentanediaminepentamethylenediamineCadaverin1,5-PentamethylenediamineAnimal coniineAI3-26937
Minimized Energy
-0.27
Molecular Weight
102.120
Molecular Volume
98.44
Molecular Weight
102.18 g/mol
Molecule Formula
C5H14N2
Num Macro Chains
0
Molecular Formula
C5H14N2
Molecular Formula
C5H14N2
Molecular Formula
C5H14N2
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
121.714
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.927
Admet Ext Hepatotoxic
-5.67809
Admet Unknown Alog P98
0
Molecular Surface Area
142.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.402
Admet Ext Ppb Applicability#Md
8.10591
Fda Maximum Daily Dose (Fdamdd)
0.191
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2617
Admet Ext Ppb Applicability#Mdpvalue
0.999975
Molecular Fractional Polar Surface Area
0.364
Admet Ext Hepatotoxic Applicability#Md
6.52298
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013454
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999563
Quantitative Estimate Of Drug Likeness（Qed）
0.494