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Herb: 3Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19705
- Core Entity Id
- 25085
- Source Entity Count
- 1
- Preferred Name
- (+)-gamma-hydroxy-l-homoarginine
- Name En
- Pubchem Id
- 441450
- Smiles Canonical
- N=C(N)NCC[C@@H](O)C[C@@H](N)C(=O)O
- Molecular Formula
- C7H16N4O3
- Molecular Weight
- 204.2300
- Inchikey
- UFBPWFODSIJGPL-UHNVWZDZSA-N
- Inchi
- InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1
- Isomeric Smiles
- C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O
- Cas Id
- Ob Score
- Mol Logp
- -2.1872
- Num H Donors
- 5
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2450
- Polar Surface Area
- 145.4400
- Molecular Volume
- 162.2300
- Alogp
- -4.8590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-gamma-Hydroxy-L-homoarginine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-gamma-Hydroxy-L-homoarginine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-gamma-hydroxy-l-homoarginine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-gamma-hydroxy-l-homoarginine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
WAN DOU ;BING DOU ;Vicia sp;Lathyrus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Pea ;Common LentiI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine
Role
alias
Source
HERB_v2
Preferred
No
Name
1622-18-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1622-18-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08286
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08286
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27429
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27429
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10936563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10936563
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-threo-N6-Amidino-4-hydroxylysine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-threo-N6-Amidino-4-hydroxylysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lysine, N6-amidino-4-hydroxy-, L-threo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysine, N6-amidino-4-hydroxy-, L-threo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N~6~-Carbamimidoyl-4-hydroxylysine
Role
alias
Source
HERB_v2
Preferred
No
Name
N~6~-Carbamimidoyl-4-hydroxylysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-γ-hydroxy-l-homoarginine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
WAN DOU ;BING DOU ;Vicia sp;Lathyrus spGarden Pea ;Common LentiI(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acid(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysine1622-18-0C08286CHEBI:27429DTXSID10936563L-threo-N6-Amidino-4-hydroxylysineLysine, N6-amidino-4-hydroxy-, L-threo-N~6~-Carbamimidoyl-4-hydroxylysine(+)-γ-hydroxy-l-homoarginine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027143HBIN049137
Npass
NPC240779
Tcmid
1016431199
Pub Chem
441450
Tcmbank
TCMBANKIN056137TCMBANKIN057981
Etcm Ingredient
(+)-gamma-Hydroxy-L-homoarginine
Itcmdb Generated
ITX-INGREDIENT-C5B43EB309BFITX-INGREDIENT-DD81E50EB199
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
3.41712
Jy
3.64783
Bic
0.86482
Cic
0.42857
Phi
5.76946
Sic
0.88743
Log D
-4.935
Sc 0
14
Sc 1
13
Sc 2
16
Alog P
-4.859
Chi 0
11.1378
Chi 1
6.43042
Chi 2
5.88692
In Ch I
InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5+/m1/s1
Mol Wt
204.23
Pmi X
28.8935
Energy
4.24
Sc 3 C
4
Sc 3 P
14
Smiles
N([H])([H])C(=N[H])N([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H]
Zagreb
58
Chi 3 C
1.26595
Chi 3 P
3.39062
Chi V 0
7.73339
Chi V 1
4.17491
Chi V 2
2.96338
Kappa 1
14
Kappa 2
7.3125
Kappa 3
8.08163
Mol Log P
-2.187199999999998
Sc 3 Ch
0
Alog P Mr
44.026
Chi 3 Ch
0
Dipole X
5.51622
Dipole Y
2.01994
Dipole Z
1.35839
Iac Mean
1.69334
In Ch Ikey
UFBPWFODSIJGPL-UHNVWZDZSA-N
Is Chiral
0
Chi V 3 C
0.37182
Chi V 3 P
1.63621
Es Sum D O
10.31
Es Sum T N
0
E Adj Equ
118.318
E Adj Mag
160
Hba Count
1
Hbd Count
4
Iac Total
50.8003
Jurs Rasa
0.25616
Jurs Rncg
0.18322
Jurs Rncs
5.5363
Jurs Rpcg
0.48123
Jurs Rpcs
4.18434
Jurs Rpsa
0.74383
Jurs Sasa
384.679
Jurs Tasa
98.5427
Jurs Tpsa
286.136
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
57.8691
Shadow Xz
43.4932
Shadow Yz
17.9928
Shadow Nu
3.48409
Tcm Name2
WAN DOU ;BING DOU ;Vicia sp;Lathyrus sp
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4066.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.02943
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.814
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
17.725
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.82
Kappa 2 Am
6.3005
Kappa 3 Am
6.99503
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
-1.317
Es Sum S Ch3
0
Es Sum S Nh2
10.201
Es Sum S Nh3
0
Es Sum Ss Nh
2.491
Es Sum Sss N
0
Jurs Dpsa 1
-261.017
Jurs Dpsa 3
90.09
Jurs Fnsa 1
0.83926
Jurs Fnsa 2
-1.80002
Jurs Fnsa 3
-0.21902
Jurs Fpsa 1
0.16073
Jurs Fpsa 2
0.09195
Jurs Fpsa 3
0.01518
Jurs Pnsa 1
322.848
Jurs Pnsa 2
-692.429
Jurs Pnsa 3
-84.2491
Jurs Ppsa 1
61.8307
Jurs Ppsa 3
5.84096
Jurs Wnsa 1
124.193
Jurs Wnsa 2
-266.363
Jurs Wnsa 3
-32.4088
Jurs Wpsa 1
23.7849
Jurs Wpsa 3
2.24689
Num Pi Bonds
0
Tcm Name En
Garden Pea ;Common LentiI
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
0.623
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.852
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
-2.38
Admet Ext Ppb
-12.5477
Drug Likeness
0.245
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
16
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.73508
Shadow Xyfrac
0.647
Shadow Xzfrac
0.75989
Shadow Yzfrac
0.70089
Strain Energy
3.73
Es Count Ss Ch2
3
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
204.122
Molecular Sasa
392.925
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1214
Shadow Ylength
6.3337
Shadow Zlength
4.05312
Admet Bbb Level
4
Isomeric Smiles
C(CN=C(N)N)[C@H](C[C@@H](C(=O)O)N)O
Molecular Savol
340.246
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17803
Admet Solubility
1.11
Canonical Smiles
C(CN=C(N)N)C(CC(C(=O)O)N)O
Herb Alias Names
1622-18-0(2S,4R)-2-amino-6-(diaminomethylideneamino)-4-hydroxyhexanoic acidL-threo-N6-Amidino-4-hydroxylysineLysine, N6-amidino-4-hydroxy-, L-threo-(4R)-N(6)-carbamimidoyl-4-hydroxy-L-lysineCHEBI:27429DTXSID10936563N~6~-Carbamimidoyl-4-hydroxylysineC08286
Minimized Energy
0.51
Molecular Weight
204.120
Molecular Volume
162.23
Molecular Weight
204.227
Num Macro Chains
0
Molecular Formula
C7H16N4O3
Molecular Formula
C7H16N4O3
Molecular Formula
C7H16N4O3
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
283.545
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.098
Admet Ext Hepatotoxic
-15.2404
Admet Unknown Alog P98
0
Molecular Surface Area
232.61
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
0.721
Admet Ext Ppb Applicability#Md
14.0824
Fda Maximum Daily Dose (Fdamdd)
0.077
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.5656
Admet Ext Ppb Applicability#Mdpvalue
0.000072
Molecular Fractional Polar Surface Area
0.625
Admet Ext Hepatotoxic Applicability#Md
8.80388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.556859
Quantitative Estimate Of Drug Likeness（Qed）
0.218