Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 4Herb: 12Ingredient: 1Meta-analysis: 6Reference: 2Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14784
- Core Entity Id
- 19597
- Source Entity Count
- 1
- Preferred Name
- Cir
- Name En
- Pubchem Id
- 9750
- Smiles Canonical
- C(CC(C(=O)O)N)CNC(=O)N
- Molecular Formula
- C6H13N3O3
- Molecular Weight
- 175.1880
- Inchikey
- RHGKLRLOHDJJDR-BYPYZUCNSA-N
- Inchi
- InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
- Isomeric Smiles
- C(C[C@@H](C(=O)O)N)CNC(=O)N
- Cas Id
- 372-75-8
- Ob Score
- 52.9600
- Mol Logp
- -1.1532
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3940
- Polar Surface Area
- 118.4400
- Molecular Volume
- 139.6000
- Alogp
- -3.8850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cir
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
CIR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CIR
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cir
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cir
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cir
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citrulline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Citrulline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Citrulline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Citrulline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Citrulline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黑芝麻;胡桃仁;丝瓜;木香;天花粉;苦瓜;南瓜;西瓜;蘑菇;苜蓿;柿子;冬瓜籽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI ZHI MA; HU TAO REN; SI GUA; MU XIANG; TIAN HUA FEN; KU GUA; NAN GUA; XI GUA; MO GU; MU XU; SHI ZI; DONG GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Sesame (black seed); English Walnut Seed; Suakwa Vegetablesponge ; Common Aucklandia (Costustoot); Mongolian Snakegourd Root;BaIsampear; Cushaw; Watermelon; Mushroom ; AIfaIfa; Persimmon ; Chinese Waxgourd Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-amino-5-(carbamoylamino)pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-(aminocarbonylamino)pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-(carbamoylamino)pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-ureido-valeric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-ureidopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-Amino-5-ureidopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-5-ureidopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-5-ureidopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-5-ureidopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
13594-51-9
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-5-ureidovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
372-75-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
372-75-8
Role
alias
Source
HERB_v2
Preferred
No
Name
594C519
Role
alias
Source
TCMBank
Preferred
No
Name
A807006
Role
alias
Source
TCMBank
Preferred
No
Name
AB0012765
Role
alias
Source
TCMBank
Preferred
No
Name
AB1007188
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCUKE
Role
alias
Source
TCMBank
Preferred
No
Name
ACM13594520
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-33795
Role
alias
Source
TCMBank
Preferred
No
Name
AK-58500
Role
alias
Source
TCMBank
Preferred
No
Name
AM82460
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-19993
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12983
Role
alias
Source
TCMBank
Preferred
No
Name
AX8031821
Role
alias
Source
TCMBank
Preferred
No
Name
AmbotzHAA1014
Role
alias
Source
TCMBank
Preferred
No
Name
B-7191
Role
alias
Source
TCMBank
Preferred
No
Name
C00327
Role
alias
Source
TCMBank
Preferred
No
Name
C6H13N3O3
Role
alias
Source
TCMBank
Preferred
No
Name
C7629_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16349
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49007
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4C0068
Role
alias
Source
TCMBank
Preferred
No
Name
Citrulline, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citrulline, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Citrulline, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Citruline
Role
alias
Source
TCMBank
Preferred
No
Name
D-Citrulline
Role
alias
Source
TCMBank
Preferred
No
Name
D-Citrulline, >=99.0%
Role
alias
Source
TCMBank
Preferred
No
Name
D-Ornithine,N5-(aminocarbonyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
D0V2DT
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90348463
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-759-6
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0659369
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL4683
Role
alias
Source
TCMBank
Preferred
No
Name
H-D-Cit-OH
Role
alias
Source
TCMBank
Preferred
No
Name
H-D-Orn(carbamoyl)-OH
Role
alias
Source
TCMBank
Preferred
No
Name
H-cit-oh
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-cit-oh
Role
alias
Source
HERB_v2
Preferred
No
Name
J-300336
Role
alias
Source
TCMBank
Preferred
No
Name
KB-49607
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-Amino-5-ureidovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-Cytrulline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Cytrulline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-citrulline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-citrulline
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00216469
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-928-964
Role
alias
Source
TCMBank
Preferred
No
Name
N(5)-(aminocarbonyl)-L-ornithine
Role
alias
Source
TCMBank
Preferred
No
Name
N(5)-carbamoyl-D-ornithine
Role
alias
Source
TCMBank
Preferred
No
Name
N(5)-carbamoyl-L-ornithine
Role
alias
Source
TCMBank
Preferred
No
Name
N(delta)-Carbamylornithine
Role
alias
Source
TCMBank
Preferred
No
Name
N5-(Aminocarbonyl)ornithine
Role
alias
Source
TCMBank
Preferred
No
Name
N5-Carbamoyl-L-ornithine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N5-Carbamoyl-L-ornithine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00142602-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 27425
Role
alias
Source
TCMBank
Preferred
No
Name
Ornithine, N5-(aminocarbonyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ornithine, N5-carbamoyl-, L- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem17499
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012374
Role
alias
Source
TCMBank
Preferred
No
Name
SC-10122
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL437142
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000146
Role
alias
Source
TCMBank
Preferred
No
Name
ST24035348
Role
alias
Source
TCMBank
Preferred
No
Name
Sitrulline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sitrulline
Role
alias
Source
HERB_v2
Preferred
No
Name
TC-108738
Role
alias
Source
TCMBank
Preferred
No
Name
W-204205
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2166829
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Amino-delta-ureidovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
citrulline
Role
alias
Source
itcmdb_public
Preferred
No
Name
citrulline
Role
alias
Source
HERB_v2
Preferred
No
Name
citrulline
Role
alias
Source
TCMBank
Preferred
No
Name
d-citrullin
Role
alias
Source
TCMBank
Preferred
No
Name
delta-Ureidonorvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
delta-Ureidonorvaline
Role
alias
Source
TCMBank
Preferred
No
Name
delta-Ureidonorvaline
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Citrulline黑芝麻;胡桃仁;丝瓜;木香;天花粉;苦瓜;南瓜;西瓜;蘑菇;苜蓿;柿子;冬瓜籽HEI ZHI MA; HU TAO REN; SI GUA; MU XIANG; TIAN HUA FEN; KU GUA; NAN GUA; XI GUA; MO GU; MU XU; SHI ZI; DONG GUA ZIOriental Sesame (black seed); English Walnut Seed; Suakwa Vegetablesponge ; Common Aucklandia (Costustoot); Mongolian Snakegourd Root;BaIsampear; Cushaw; Watermelon; Mushroom ; AIfaIfa; Persimmon ; Chinese Waxgourd Seed(2R)-2-amino-5-(carbamoylamino)pentanoic acid(2R)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid(2S)-2-amino-5-(aminocarbonylamino)pentanoic acid(2S)-2-amino-5-(carbamoylamino)pentanoic acid(2S)-2-amino-5-ureido-valeric acid(2S)-2-amino-5-ureidopentanoic acid(R)-2-Amino-5-ureidopentanoic acid(S)-2-Amino-5-ureidopentanoic acid13594-51-92-Amino-5-ureidovaleric acid372-75-8594C519A807006AB0012765AB1007188AC1LCUKEACM13594520AJ-33795AK-58500AM82460ANW-19993AS-12983AX8031821AmbotzHAA1014B-7191C00327C6H13N3O3C7629_SIGMACHEBI:16349CHEBI:49007CTK4C0068Citrulline, L-D-CitrulineD-CitrullineD-Citrulline, >=99.0%D-Ornithine,N5-(aminocarbonyl)-D0V2DTDTXSID90348463EINECS 206-759-6FT-0659369GTPL4683H-D-Cit-OHH-D-Orn(carbamoyl)-OHH-cit-ohJ-300336KB-49607L-2-Amino-5-ureidovaleric acidL-CytrullineL-citrullineMFCD00216469MolPort-003-928-964N(5)-(aminocarbonyl)-L-ornithineN(5)-carbamoyl-D-ornithineN(5)-carbamoyl-L-ornithineN(delta)-CarbamylornithineN5-(Aminocarbonyl)ornithineN5-Carbamoyl-L-ornithineNCGC00142602-01NSC 27425Ornithine, N5-(aminocarbonyl)-Ornithine, N5-carbamoyl-, L- (8CI)PubChem17499SBB012374SC-10122SCHEMBL437142SMP1_000146ST24035348SitrullineTC-108738W-204205ZINC2166829alpha-Amino-delta-ureidovaleric acidd-citrullindelta-Ureidonorvaline
Cross References
Trusted external identifiers retained for this final record.
Cas
372-75-8
Herb
HBIN020706HBIN021006
Tcmid
3774
Tcmsp
MOL003800
Sym Map
SMIT05819SMIT14702
Tcm Id
5598
Pub Chem
9750
Tcmbank
TCMBANKIN054447TCMBANKIN057966
Etcm Ingredient
CIRCitrulline
Itcmdb Generated
ITX-INGREDIENT-024951A5F389ITX-INGREDIENT-B71E9E59BD2FITX-INGREDIENT-D62D30397271ITX-INGREDIENT-E5DA8F8028BF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.14054
Jy
3.36475
Bic
0.83367
Cic
0.5
Phi
4.97993
Sic
0.86052
Log D
-3.83
Sc 0
12
Sc 1
11
Sc 2
13
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-3.885
Chi 0
9.56047
Chi 1
5.53658
Chi 2
4.8996
In Ch I
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
Mol Wt
175.188
Pmi X
22.3838
Cas Id
372-75-8
Energy
4.49
Sc 3 C
3
Sc 3 P
11
Smiles
C(CC(C(=O)O)N)CNC(=O)NN([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]
Zagreb
48
Chi 3 C
0.97728
Chi 3 P
2.82901
Chi V 0
6.61708
Chi V 1
3.55434
Chi V 2
2.37798
Kappa 1
12
Kappa 2
6.50887
Kappa 3
7.43801
Mol Log P
-1.1532
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.785
Chi 3 Ch
0
Dipole X
0.43494
Dipole Y
-1.12693
Dipole Z
0.81604
Iac Mean
1.71884
In Ch Ikey
RHGKLRLOHDJJDR-BYPYZUCNSA-N
Is Chiral
0
Ob Score
52.9652.9602467652.960247
Suppress
0
Tcm Name
黑芝麻;胡桃仁;丝瓜;木香;天花粉;苦瓜;南瓜;西瓜;蘑菇;苜蓿;柿子;冬瓜籽
Chi V 3 C
0.22948
Chi V 3 P
1.30833
Es Sum D O
20.331
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
3
Iac Total
42.9711
Jurs Rasa
0.2254
Jurs Rncg
0.1792
Jurs Rncs
8.79411
Jurs Rpcg
0.43787
Jurs Rpcs
4.75914
Jurs Rpsa
0.77459
Jurs Sasa
352.525
Jurs Tasa
79.4621
Jurs Tpsa
273.063
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
50.4162
Shadow Xz
38.3976
Shadow Yz
17.6209
Shadow Nu
3.14221
Tcm Name2
HEI ZHI MA; HU TAO REN; SI GUA; MU XIANG; TIAN HUA FEN; KU GUA; NAN GUA; XI GUA; MO GU; MU XU; SHI ZI; DONG GUA ZI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1486.mol2
Reference
2, 6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.45776
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
8.353
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.86
Kappa 2 Am
5.50268
Kappa 3 Am
6.34652
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
2
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
-1.646
Es Sum S Ch3
0
Es Sum S Nh2
9.961
Es Sum S Nh3
0
Es Sum Ss Nh
2.33
Es Sum Sss N
0
Jurs Dpsa 1
-239.491
Jurs Dpsa 3
84.0374
Jurs Fnsa 1
0.83967
Jurs Fnsa 2
-1.54866
Jurs Fnsa 3
-0.21874
Jurs Fpsa 1
0.16032
Jurs Fpsa 2
0.10811
Jurs Fpsa 3
0.01965
Jurs Pnsa 1
296.008
Jurs Pnsa 2
-545.939
Jurs Pnsa 3
-77.1089
Jurs Ppsa 1
56.5171
Jurs Ppsa 3
6.92848
Jurs Wnsa 1
104.35
Jurs Wnsa 2
-192.457
Jurs Wnsa 3
-27.1828
Jurs Wpsa 1
19.9237
Jurs Wpsa 3
2.44246
Num Pi Bonds
0
Tcm Name En
Oriental Sesame (black seed); English Walnut Seed; Suakwa Vegetablesponge ; Common Aucklandia (Costustoot); Mongolian Snakegourd Root;BaIsampear; Cushaw; Watermelon; Mushroom ; AIfaIfa; Persimmon ; Chinese Waxgourd Seed
Admet Psa 2 D
121.307
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.196
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.862
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.406
Admet Ext Ppb
-10.6389
Drug Likeness
0.394
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
13
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.44479
Shadow Xyfrac
0.61923
Shadow Xzfrac
0.726
Shadow Yzfrac
0.68005
Strain Energy
3.87
Es Count Ss Ch2
3
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
175.096
Molecular Sasa
355.833
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8914
Shadow Ylength
6.31565
Shadow Zlength
4.10264
Admet Bbb Level
4
Isomeric Smiles
C(C[C@@H](C(=O)O)N)CNC(=O)N
Molecular Savol
308.789
Molecule Weight
175.22
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.21538
Admet Solubility
0.714
Canonical Smiles
C(CC(C(=O)O)N)CNC(=O)N
Herb Alias Names
L-citrullinecitrulline372-75-8H-cit-ohdelta-UreidonorvalineSitrulline(S)-2-Amino-5-ureidopentanoic acidN5-Carbamoyl-L-ornithineL-CytrullineCitrulline, L-
Minimized Energy
0.62
Molecular Weight
175.100
Molecular Volume
139.6
Molecular Weight
175.186175.19 g/mol
Molecule Formula
C6H13N3O3
Num Macro Chains
0
Molecular Formula
C6H13N3O3
Molecular Formula
C6H13N3O3
Molecular Formula
C6H13N3O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
225.982
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.772
Admet Ext Hepatotoxic
-6.76995
Admet Unknown Alog P98
0
Molecular Surface Area
198.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
118.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.635
Admet Ext Ppb Applicability#Md
12.1402
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.423
Admet Ext Ppb Applicability#Mdpvalue
0.06848
Molecular Fractional Polar Surface Area
0.597
Admet Ext Hepatotoxic Applicability#Md
8.13106
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.848322
Quantitative Estimate Of Drug Likeness（Qed）
0.394