Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 3Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24496
- Core Entity Id
- 30417
- Source Entity Count
- 1
- Preferred Name
- L-homoarginine
- Name En
- Pubchem Id
- 9085
- Smiles Canonical
- C(CCN=C(N)N)CC(C(=O)O)N
- Molecular Formula
- C7H16N4O2
- Molecular Weight
- 188.2310
- Inchikey
- QUOGESRFPZDMMT-YFKPBYRVSA-N
- Inchi
- InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
- Isomeric Smiles
- C(CCN=C(N)N)C[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.1580
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2370
- Polar Surface Area
- 125.2200
- Molecular Volume
- 155.0300
- Alogp
- -3.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Homoarginine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-homoarginine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-homoarginine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-homoarginine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-2-Amino-6-guanidinohexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-6-guanidinohexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
156-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
156-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
H-HoArg-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-HoArg-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-HomoArg-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-HomoArg-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
L-N(sup 6)-Amidinolysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-N(sup 6)-Amidinolysine
Role
alias
Source
HERB_v2
Preferred
No
Name
N6-amidino-L-Lysine
Role
alias
Source
HERB_v2
Preferred
No
Name
N6-amidino-L-Lysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
homo-l-arginine
Role
alias
Source
HERB_v2
Preferred
No
Name
homo-l-arginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
homoarginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
homoarginine
Role
alias
Source
HERB_v2
Preferred
No
Name
n6-amidino-lysine
Role
alias
Source
HERB_v2
Preferred
No
Name
n6-amidino-lysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
扁荚山黧豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAO SIANG WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dwarf ChickIing Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-2-Amino-6-guanidinohexanoic acid156-86-5H-HoArg-OHH-HomoArg-OHL-N(sup 6)-AmidinolysineN6-amidino-L-Lysinehomo-l-argininehomoargininen6-amidino-lysine扁荚山黧豆CAO SIANG WAN DOUDwarf ChickIing Pea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033052
Npass
NPC278881
Tcmid
9595
Sym Map
SMIT15771
Pub Chem
9085
Tcmbank
TCMBANKIN033247TCMBANKIN056092
Itcmdb Generated
ITX-INGREDIENT-C55EA7E7E6E5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
3.1158
Jy
3.29767
Bic
0.79503
Cic
0.67345
Phi
5.82428
Sic
0.818
Log D
-3.449
Sc 0
13
Sc 1
12
Sc 2
14
Type
Other ingredients
Alog P
-3.374
Chi 0
10.2676
Chi 1
6.03658
Chi 2
5.25315
In Ch I
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
Mol Wt
188.231
Pmi X
22.1101
Energy
3.84
Sc 3 C
3
Sc 3 P
12
Smiles
C(CCN=C(N)N)CC(C(=O)O)N
Zagreb
52
Chi 3 C
0.97728
Chi 3 P
3.07901
Chi V 0
7.41593
Chi V 1
4.10021
Chi V 2
2.78096
Kappa 1
13
Kappa 2
7.40816
Kappa 3
8.33333
Mol Log P
-1.157999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.443
Chi 3 Ch
0
Dipole X
5.53616
Dipole Y
0.9876
Dipole Z
-0.71351
Iac Mean
1.62861
In Ch Ikey
QUOGESRFPZDMMT-YFKPBYRVSA-N
Is Chiral
0
Suppress
0
Tcm Name
扁荚山黧豆
Chi V 3 C
0.24272
Chi V 3 P
1.57455
Es Sum D O
10.276
Es Sum T N
0
E Adj Equ
102.337
E Adj Mag
134.606
Hba Count
1
Hbd Count
3
Iac Total
47.23
Jurs Rasa
0.30604
Jurs Rncg
0.17822
Jurs Rncs
8.74585
Jurs Rpcg
0.53981
Jurs Rpcs
4.56324
Jurs Rpsa
0.69395
Jurs Sasa
381.969
Jurs Tasa
116.899
Jurs Tpsa
265.071
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
55.5213
Shadow Xz
42.289
Shadow Yz
17.7841
Shadow Nu
3.43725
Tcm Name2
CAO SIANG WAN DOU
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3888.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.66865
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.83
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.432
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.86
Kappa 2 Am
6.38412
Kappa 3 Am
7.22832
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-1.04
Es Sum S Ch3
0
Es Sum S Nh2
10.307
Es Sum S Nh3
0
Es Sum Ss Nh
2.621
Es Sum Sss N
0
Jurs Dpsa 1
-271.35
Jurs Dpsa 3
82.6709
Jurs Fnsa 1
0.85519
Jurs Fnsa 2
-1.58598
Jurs Fnsa 3
-0.20334
Jurs Fpsa 1
0.1448
Jurs Fpsa 2
0.07382
Jurs Fpsa 3
0.0131
Jurs Pnsa 1
326.66
Jurs Pnsa 2
-605.796
Jurs Pnsa 3
-77.6667
Jurs Ppsa 1
55.3095
Jurs Ppsa 3
5.00417
Jurs Wnsa 1
124.774
Jurs Wnsa 2
-231.396
Jurs Wnsa 3
-29.6663
Jurs Wpsa 1
21.1265
Jurs Wpsa 3
1.91144
Num Pi Bonds
0
Tcm Name En
Dwarf ChickIing Pea
Admet Psa 2 D
127.094
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.518
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.781
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-0.896
Admet Ext Ppb
-11.8066
Drug Likeness
0.237
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
2
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
16
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.74846
Shadow Xyfrac
0.62984
Shadow Xzfrac
0.73038
Shadow Yzfrac
0.69345
Strain Energy
3.25
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
188.127
Molecular Sasa
387.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1073
Shadow Ylength
6.24861
Shadow Zlength
4.10423
Admet Bbb Level
4
Isomeric Smiles
C(CCN=C(N)N)C[C@@H](C(=O)O)N
Molecular Savol
334.977
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.43459
Admet Solubility
0.197
Canonical Smiles
C(CCN=C(N)N)CC(C(=O)O)N
Herb Alias Names
homoarginine156-86-5H-HoArg-OHhomo-l-arginineH-HomoArg-OHn6-amidino-lysine(S)-2-Amino-6-guanidinohexanoic acidL-N(sup 6)-AmidinolysineN6-amidino-L-Lysine
Minimized Energy
0.59
Molecular Volume
155.03
Molecular Weight
188.23 g/mol
Molecule Formula
C7H16N4O2
Num Macro Chains
0
Molecular Formula
C7H16N4O2
Molecular Formula
C7H16N4O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
248.043
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.401
Admet Ext Hepatotoxic
-16.8825
Admet Unknown Alog P98
0
Molecular Surface Area
221.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
125.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.639
Admet Ext Ppb Applicability#Md
13.3813
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.9614
Admet Ext Ppb Applicability#Mdpvalue
0.001401
Molecular Fractional Polar Surface Area
0.564
Admet Ext Hepatotoxic Applicability#Md
7.94036
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.901111