Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13580
- Core Entity Id
- 18265
- Source Entity Count
- 1
- Preferred Name
- Ggb
- Name En
- Pubchem Id
- 439202
- Smiles Canonical
- N=C(N)NOCC[C@H](N)C(=O)O
- Molecular Formula
- C5H12N4O3
- Molecular Weight
- 176.1760
- Inchikey
- FSBIGDSBMBYOPN-VKHMYHEASA-N
- Inchi
- InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
- Isomeric Smiles
- C(CON=C(N)N)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- 54.9516
- Mol Logp
- -2.0066
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1650
- Polar Surface Area
- 134.4400
- Molecular Volume
- 131.3600
- Alogp
- -4.5650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ggb
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Canavanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Canavanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Canavanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Canavanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Canavanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GGB
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ggb
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ggb
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ggb
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刀豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
洋刀豆;紫云英;黄耆;黄芪(膜荚黄芪)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG DAO DOU;ZI YUN YING;HUANG QI;ZI YUAN YING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DAO DOU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sword-bean;Chinese Milkvetch;Membranous Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-(diaminomethylideneamino)oxy-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-4-guanidinooxy-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-4-guanidinooxybutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amino-4-(guanidinooxy)butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Amino-4-(guanidinooxy)butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4-(guanidinooxy)butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
2219-31-0 (SULFATE)
Role
alias
Source
TCMBank
Preferred
No
Name
271:87 (1994)]
Role
alias
Source
TCMBank
Preferred
No
Name
543-38-4
Role
alias
Source
HERB_v2
Preferred
No
Name
543-38-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
543-38-4 (FREE BASE)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-011903
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000570
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000518
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002592
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 2-amino-4-(guanidinooxy)-, L
Role
alias
Source
TCMBank
Preferred
No
Name
C00308
Role
alias
Source
TCMBank
Preferred
No
Name
Canavanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Canavanin
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_000360
Role
alias
Source
TCMBank
Preferred
No
Name
GGB
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000360
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000360
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001617
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004185
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006753
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002092
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001226
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001617
Role
alias
Source
TCMBank
Preferred
No
Name
L(+)-Canavanine
Role
alias
Source
TCMBank
Preferred
No
Name
L-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
L-Alpha-amino-gamma-[guanidinooxy]-N-butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alpha-amino-gamma-[guanidinooxy]-N-butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-canavanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-canavanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac-C-9758
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000320
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015287-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024722-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000360
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8921 (SULFATE)
Role
alias
Source
TCMBank
Preferred
No
Name
O-((Aminoiminomethyl)amino)-L-homoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-((Aminoiminomethyl)amino)-L-homoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-((Aminoiminomethyl)amino)homoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-((Aminoiminomethyl)amino)homoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-{[Amino(imino)methyl]amino}-L-homoserine
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000609
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066683.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000062
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000940
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500833
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000800
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001206
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000783
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001884
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001137
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0673
Role
alias
Source
TCMBank
Preferred
No
Name
[Eur.J.Pharmacol. 269:269
Role
alias
Source
TCMBank
Preferred
No
Name
canavanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
canavanine
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Canavanine刀豆洋刀豆;紫云英;黄耆;黄芪(膜荚黄芪)YANG DAO DOU;ZI YUN YING;HUANG QI;ZI YUAN YINGDAO DOUSword-bean;Chinese Milkvetch;Membranous Milkvetch(2S)-2-amino-4-(diaminomethylideneamino)oxy-butanoic acid(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid(2S)-2-amino-4-guanidinooxy-butyric acid(2S)-2-amino-4-guanidinooxybutanoic acid2-Amino-4-(guanidinooxy)butyric acid2219-31-0 (SULFATE)271:87 (1994)]543-38-4543-38-4 (FREE BASE)AIDS-011903BPBio1_000570BSPBio_000518BSPBio_002592Butyric acid, 2-amino-4-(guanidinooxy)-, LC00308CanavaninDivK1c_000360IDI1_000360KBio1_000360KBio2_001617KBio2_004185KBio2_006753KBio3_002092KBioGR_001226KBioSS_001617L(+)-CanavanineL-2-AMINO-4-(GUANIDINOOXY)BUTYRIC ACIDL-Alpha-amino-gamma-[guanidinooxy]-N-butyric acidL-canavanineLopac-C-9758Lopac0_000320NCGC00015287-01NCGC00024722-01NINDS_000360NSC8921 (SULFATE)O-((Aminoiminomethyl)amino)-L-homoserineO-((Aminoiminomethyl)amino)homoserineO-{[Amino(imino)methyl]amino}-L-homoserinePrestwick3_000609SDCCGMLS-0066683.P001SMP1_000062SPBio_000940SPECTRUM1500833Spectrum2_000800Spectrum3_001206Spectrum4_000783Spectrum5_001884Spectrum_001137Tocris-0673[Eur.J.Pharmacol. 269:2695.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
543-38-4
Hit
C1210
Herb
HBIN019533HBIN027609
Tcmid
3063
Tcmsp
MOL000395
Sym Map
SMIT03004SMIT14563
Tcm Id
13957153341533515336157371903119032190331903419035219332193424535
Pub Chem
439202
Tcmbank
TCMBANKIN022452TCMBANKIN055324TCMBANKIN057987
Etcm Ingredient
CanavanineGGB
Itcmdb Generated
ITX-INGREDIENT-4169700BFC5FITX-INGREDIENT-5D0C304B4A2DITX-INGREDIENT-B68908453660ITX-INGREDIENT-F122CE892CC2ITX-INGREDIENT-FD09E802808C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.07395
Jy
3.38694
Bic
0.83367
Cic
0.499990.5
Phi
4.93014
Sic
0.86052
Log D
-4.164
Sc 0
12
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
-4.565
Chi 0
9.56047
Chi 1
5.53658
Chi 2
4.8996
In Ch I
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Mol Wt
176.176
Pmi X
22.058722.5545
Energy
4.535.77
Sc 3 C
3
Sc 3 P
11
Smiles
C(=N[H])(N([H])[H])N([H])OC([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]C(CON=C(N)N)C(C(=O)O)NC(O[H])(=O)[C@]([H])(C([H])([H])C([H])([H])ON([H])C(N([H])[H])=N[H])N([H])[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.97728
Chi 3 P
2.82901
Chi V 0
6.40997
Chi V 1
3.23946
Chi V 2
2.0976
C Count
5
Kappa 1
12
Kappa 2
6.50887
Kappa 3
7.43801
Mol Log P
-2.006599999999998
N Count
4
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
34.817
Chi 3 Ch
0
Dipole X
3.904463.90461
Dipole Y
-0.044370.04489
Dipole Z
-0.896720.89655
Iac Mean
1.77729
In Ch Ikey
FSBIGDSBMBYOPN-VKHMYHEASA-N
Is Chiral
0
Ob Score
54.9515567154.95155754.952
Suppress
0
Tcm Name
刀豆洋刀豆;紫云英;黄耆;黄芪(膜荚黄芪)
Chi V 3 C
0.24272
Chi V 3 P
1.03024
Es Sum D O
10.159
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
3
Iac Total
42.655
Jurs Rasa
0.247780.24799
Jurs Rncg
0.17305
Jurs Rncs
8.455038.49212
Jurs Rpcg
0.4552
Jurs Rpcs
3.73808
Jurs Rpsa
0.7520.75221
Jurs Sasa
348.304350.465
Jurs Tasa
86.37886.8383
Jurs Tpsa
261.926263.627
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
49.479849.4833
Shadow Xz
37.461337.4941
Shadow Yz
17.580517.6566
Shadow Nu
3.08053.08971
Tcm Name2
YANG DAO DOU;ZI YUN YING;HUANG QI;ZI YUAN YING
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/1133.mol2/TCM_database/5.理气药(22-22)/刀豆/structure/canavanine.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
4.006364.00647
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.658
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.322
Es Sum Ss O
4.573
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.82
Kappa 2 Am
5.46781
Kappa 3 Am
6.30842
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
-1.417
Es Sum S Ch3
0
Es Sum S Nh2
10.009
Es Sum S Nh3
0
Es Sum Ss Nh
2.052
Es Sum Sss N
0
Jurs Dpsa 1
-236.719-238.88
Jurs Dpsa 3
83.846684.3832
Jurs Fnsa 1
0.839810.8408
Jurs Fnsa 2
-1.60399-1.60587
Jurs Fnsa 3
-0.22081-0.22086
Jurs Fpsa 1
0.159190.16018
Jurs Fpsa 2
0.096280.09687
Jurs Fpsa 3
0.019910.01992
Jurs Pnsa 1
292.511294.673
Jurs Pnsa 2
-558.673-562.801
Jurs Pnsa 3
-76.9065-77.403
Jurs Ppsa 1
55.7925
Jurs Ppsa 3
6.940086.98022
Jurs Wnsa 1
101.883103.272
Jurs Wnsa 2
-194.588-197.242
Jurs Wnsa 3
-26.7868-27.1271
Jurs Wpsa 1
19.432819.5533
Jurs Wpsa 3
2.417252.44632
Num Pi Bonds
0
Tcm Name En
DAO DOUSword-bean;Chinese Milkvetch;Membranous Milkvetch
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
136.024
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.252
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.946
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-2.086
Admet Ext Ppb
-12.2468
Drug Likeness
0.165
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
12
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.333912.37701
Shadow Xyfrac
0.618160.61865
Shadow Xzfrac
0.714280.71577
Shadow Yzfrac
0.678570.68005
Strain Energy
4.845.06
Es Count Ss Ch2
2
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
176.091
Molecular Sasa
354.829
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.716212.7164
Shadow Ylength
6.289626.29494
Shadow Zlength
4.11574.12795
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Isomeric Smiles
C(CON=C(N)N)[C@@H](C(=O)O)N
Molecular Savol
308.859
Molecule Weight
176.21
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.29187
Admet Solubility
0.598
Canonical Smiles
C(CON=C(N)N)C(C(=O)O)N
Herb Alias Names
L-canavanine543-38-4Canavanin2-Amino-4-(guanidinooxy)butyric acidO-((Aminoiminomethyl)amino)-L-homoserine(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acidO-((Aminoiminomethyl)amino)homoserineL-Alpha-amino-gamma-[guanidinooxy]-N-butyric acid(L)-CANAVANINE
Minimized Energy
-0.310.71
Molecular Weight
176.090
Molecular Volume
131.36133.42
Molecular Weight
176.17 g/mol176.174
Molecule Formula
C5H12N4O3
Num Macro Chains
0
Molecular Formula
C5H12N4O3
Molecular Formula
C5H12N4O3
Molecular Formula
C5H12N4O3
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
6
Molecular Polar Sasa
254.074
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.366
Admet Ext Hepatotoxic
-11.2346
Admet Unknown Alog P98
0
Molecular Surface Area
196.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
134.44134.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.716
Admet Ext Ppb Applicability#Md
12.477612.4777
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.018
Admet Ext Ppb Applicability#Mdpvalue
0.0284880.028497
Molecular Fractional Polar Surface Area
0.685
Admet Ext Hepatotoxic Applicability#Md
8.38708
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.754054
Quantitative Estimate Of Drug Likeness（Qed）
0.145