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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19703
- Core Entity Id
- 25083
- Source Entity Count
- 1
- Preferred Name
- Gamma-hydroxyarginine
- Name En
- Pubchem Id
- 4473082
- Smiles Canonical
- C(C(CN=C(N)N)O)C(C(=O)O)N
- Molecular Formula
- C6H14N4O3
- Molecular Weight
- 190.2030
- Inchikey
- OPCBKDJCJYBGTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)
- Isomeric Smiles
- C(C(CN=C(N)N)O)C(C(=O)O)N
- Cas Id
- Ob Score
- 18.8630
- Mol Logp
- -2.5773
- Num H Donors
- 5
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2370
- Polar Surface Area
- 145.4400
- Molecular Volume
- 148.8600
- Alogp
- -4.9210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-Hydroxyarginine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gamma-hydroxyarginine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-hydroxyarginine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-hydroxyarginine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vicia sp;DA CHAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-amino-4-hydroxy-5-guanidopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-hydroxy-5-guanidopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-5-((amino(imino)methyl)amino)-4-hydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-5-guanidino-4-hydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-5-guanidino-4-hydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2524-31-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2524-31-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyarginine, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyarginine, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:47829
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:47829
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-erythro-4-Hydroxyarginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-erythro-4-Hydroxyarginine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1478033
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1478033
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Vicia sp;DA CHAO CAI2-amino-4-hydroxy-5-guanidopentanoic acid2-amino-5-((amino(imino)methyl)amino)-4-hydroxypentanoic acid2-amino-5-guanidino-4-hydroxypentanoic acid2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid2524-31-44-Hydroxyarginine, 9CICHEBI:47829L-erythro-4-HydroxyarginineSCHEMBL1478033
Cross References
Trusted external identifiers retained for this final record.
Cas
6503-88-8
Herb
HBIN027141HBIN049135
Npass
NPC118990NPC247535
Tcmid
311509797
Tcmsp
MOL006497
Sym Map
SMIT08105
Pub Chem
4473082
Tcmbank
TCMBANKIN011829TCMBANKIN056120TCMBANKIN057943
Etcm Ingredient
Gamma-Hydroxyarginine
Itcmdb Generated
ITX-INGREDIENT-66E5FD413083ITX-INGREDIENT-AE28C2AD8F37
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
3.47297
Jy
3.73142
Bic
0.85069
Cic
0.46153
Phi
4.96716
Sic
0.87527
Log D
-4.972
Sc 0
13
Sc 1
12
Sc 2
15
Alog P
-4.921
Chi 0
10.4307
Chi 1
5.93042
Chi 2
5.53337
In Ch I
InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)
Mol Wt
190.203
Pmi X
30.3809
Energy
4.47
Sc 3 C
4
Sc 3 P
13
Smiles
C(C(CN=C(N)N)O)C(C(=O)O)NN([H])([H])C(N([H])C([H])([H])[C@]([H])(C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])O[H])=N[H]
Zagreb
54
Chi 3 C
1.26595
Chi 3 P
3.14904
Chi V 0
7.02628
Chi V 1
3.67491
Chi V 2
2.62883
Kappa 1
13
Kappa 2
6.45333
Kappa 3
7.10059
Mol Log P
-2.577299999999998
Sc 3 Ch
0
Alog P Mr
39.161
Chi 3 Ch
0
Dipole X
4.49659
Dipole Y
-1.3713
Dipole Z
-0.17081
Iac Mean
1.73386
In Ch Ikey
OPCBKDJCJYBGTQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.863
Tcm Name
大巢菜
Chi V 3 C
0.37182
Chi V 3 P
1.37134
Es Sum D O
10.249
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
4
Iac Total
46.8143
Jurs Rasa
0.1795
Jurs Rncg
0.18424
Jurs Rncs
7.18591
Jurs Rpcg
0.45307
Jurs Rpcs
3.50175
Jurs Rpsa
0.82049
Jurs Sasa
364.641
Jurs Tasa
65.4536
Jurs Tpsa
299.187
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
51.6072
Shadow Xz
41.4007
Shadow Yz
20.7068
Shadow Nu
2.42158
Tcm Name2
Vicia sp;DA CHAO CAI
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3975.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
4.70414
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.762
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.544
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.82
Kappa 2 Am
5.46303
Kappa 3 Am
6.02461
Num Hdonors
5
Num Chains
5
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
-1.44
Es Sum S Ch3
0
Es Sum S Nh2
10.096
Es Sum S Nh3
0
Es Sum Ss Nh
2.352
Es Sum Sss N
0
Jurs Dpsa 1
-253.539
Jurs Dpsa 3
94.5519
Jurs Fnsa 1
0.84765
Jurs Fnsa 2
-1.80202
Jurs Fnsa 3
-0.24429
Jurs Fpsa 1
0.15234
Jurs Fpsa 2
0.09257
Jurs Fpsa 3
0.01502
Jurs Pnsa 1
309.09
Jurs Pnsa 2
-657.089
Jurs Pnsa 3
-89.0745
Jurs Ppsa 1
55.551
Jurs Ppsa 3
5.47742
Jurs Wnsa 1
112.707
Jurs Wnsa 2
-239.601
Jurs Wnsa 3
-32.4802
Jurs Wpsa 1
20.2562
Jurs Wpsa 3
1.99729
Num Pi Bonds
0
Tcm Name En
Common Vetch
Admet Psa 2 D
147.909
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.05
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.016
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
-2.442
Admet Ext Ppb
-12.8039
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
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.38583
Shadow Xyfrac
0.66153
Shadow Xzfrac
0.60284
Shadow Yzfrac
0.64277
Strain Energy
4.13
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
190.107
Molecular Sasa
368.145
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8958
Shadow Ylength
6.04931
Shadow Zlength
5.32536
Admet Bbb Level
4
Isomeric Smiles
C(C(CN=C(N)N)O)C(C(=O)O)N
Molecular Savol
319.734
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29335
Admet Solubility
1.111
Canonical Smiles
C(C(CN=C(N)N)O)C(C(=O)O)N
Herb Alias Names
2524-31-42-amino-5-guanidino-4-hydroxypentanoic acidCHEBI:478292-amino-4-hydroxy-5-guanidopentanoic acid2-amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid2-amino-5-((amino(imino)methyl)amino)-4-hydroxypentanoic acid4-Hydroxyarginine, 9CIL-erythro-4-HydroxyarginineSCHEMBL1478033
Minimized Energy
0.34
Molecular Weight
190.110
Molecular Volume
148.86
Molecular Weight
190.2190.2 g/mol
Num Macro Chains
0
Molecular Formula
C6H14N4O3
Molecular Formula
C6H14N4O3
Molecular Formula
C6H14N4O3
Num Rotatable Bonds
5
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
6
Molecular Polar Sasa
283.545
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.328
Admet Ext Hepatotoxic
-13.5077
Admet Unknown Alog P98
0
Molecular Surface Area
215.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
145.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.77
Admet Ext Ppb Applicability#Md
14.1679
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.5171
Admet Ext Ppb Applicability#Mdpvalue
4.8e-05
Molecular Fractional Polar Surface Area
0.675
Admet Ext Hepatotoxic Applicability#Md
8.74505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.586647
Quantitative Estimate Of Drug Likeness（Qed）
0.211