Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 20Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24132
- Core Entity Id
- 30009
- Source Entity Count
- 1
- Preferred Name
- L-alpha,gamma-diaminobutyricacid
- Name En
- Pubchem Id
- 134490
- Smiles Canonical
- C(CN)C(C(=O)O)N
- Molecular Formula
- C4H10N2O2
- Molecular Weight
- 118.1360
- Inchikey
- OGNSCSPNOLGXSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)
- Isomeric Smiles
- C(CN)C(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.2529
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4320
- Polar Surface Area
- 89.3400
- Molecular Volume
- 100.1500
- Alogp
- -4.2770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L--alpha,gamma-Diaminobutyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Alpha,Gamma-Diaminobutyric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-alpha,gamma-diaminobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-alpha,gamma-diaminobutyricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
l-alpha,gamma-diaminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
多花黄精; 蘑菇; 宿根香豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO HUA HUANG JING; Acacia sp.; MO GU; SU GEN XIANG WAN DOU; LING SHENG SHAN LI DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Solomonseal; Mushroom; EverIasting Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2,4-diaminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2,4-diaminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2,4-diaminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,4-Diaminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,4-Diaminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,4-Diaminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2,4-Diaminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,4-diamino-Butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
1758-80-1
Role
alias
Source
TCMBank
Preferred
No
Name
1758-80-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1758-80-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Diaminobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Diaminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Diaminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Diaminobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Diaminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Diaminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
305-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
305-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
61HPH2F0W7
Role
alias
Source
TCMBank
Preferred
No
Name
83D096
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L34P9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5QMH
Role
alias
Source
TCMBank
Preferred
No
Name
AK170036
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS017344502
Role
alias
Source
TCMBank
Preferred
No
Name
AN-49841
Role
alias
Source
TCMBank
Preferred
No
Name
AmbotzHAA1224
Role
alias
Source
TCMBank
Preferred
No
Name
BD211196-6739-4CDA-8627-C1676AC86B43
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM92987
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2,4-diamino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,4-diamino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,4-diamino-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2,4-diamino-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2,4-diamino-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 2,4-diamino-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 2,4-diamino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, 2,4-diamino-
Role
alias
Source
HERB_v2
Preferred
No
Name
C-09303
Role
alias
Source
TCMBank
Preferred
No
Name
C03283
Role
alias
Source
TCMBank
Preferred
No
Name
CC-29888
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-36519
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:48950
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:64307
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:64307
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL321357
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6314
Role
alias
Source
TCMBank
Preferred
No
Name
DB03817
Role
alias
Source
TCMBank
Preferred
No
Name
DL-2,4-Diaminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2,4-Diaminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diaminobutyric acid, L-
Role
alias
Source
TCMBank
Preferred
No
Name
EN300-119052
Role
alias
Source
TCMBank
Preferred
No
Name
FCH833652
Role
alias
Source
TCMBank
Preferred
No
Name
H-Dab-OH
Role
alias
Source
TCMBank
Preferred
No
Name
H-L-Dab-OH
Role
alias
Source
TCMBank
Preferred
No
Name
HY-101414
Role
alias
Source
TCMBank
Preferred
No
Name
I14-15389
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-Diamino-n-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-Diaminobutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2,4-Diaminobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-Diaminobutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-2,4-diamino-Butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-diaminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-diaminobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2,4-diaminobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-2,4-diaminobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
L-2,4-diaminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2,4-diaminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-DABA
Role
alias
Source
HERB_v2
Preferred
No
Name
L-DABA
Role
alias
Source
TCMBank
Preferred
No
Name
L-DABA
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Dbu
Role
alias
Source
TCMBank
Preferred
No
Name
L-alpha,gamma-Diaminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-diaminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-diaminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-diaminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-008-267-988
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00013478
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00013478-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096593-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI41117
Role
alias
Source
TCMBank
Preferred
No
Name
NCIStruc1_000167
Role
alias
Source
TCMBank
Preferred
No
Name
NCIStruc2_000050
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-41117
Role
alias
Source
TCMBank
Preferred
No
Name
OGNSCSPNOLGXSM-VKHMYHEASA-N
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_000141
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_000140
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34706
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-61HPH2F0W7
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-92V7KM11ZK component OGNSCSPNOLGXSM-VKHMYHEASA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC52986906
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,gamma-Diaminobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,gamma-Diaminobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
alpha,gamma-Diaminobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,gamma-Diaminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha,gamma-Diaminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L--alpha,gamma-Diaminobutyric acidL-Alpha,Gamma-Diaminobutyric Acid多花黄精; 蘑菇; 宿根香豌豆DUO HUA HUANG JING; Acacia sp.; MO GU; SU GEN XIANG WAN DOU; LING SHENG SHAN LI DOUManyflower Solomonseal; Mushroom; EverIasting Pea(2S)-2,4-diaminobutanoic acid(S)-2,4-Diaminobutanoic acid(S)-2,4-Diaminobutyric acid(S)-2,4-diamino-Butanoate1758-80-12,4-Diaminobutanoate2,4-Diaminobutanoic acid2,4-Diaminobutyrate2,4-Diaminobutyric acid305-62-461HPH2F0W783D096AC1L34P9AC1Q5QMHAK170036AKOS017344502AN-49841AmbotzHAA1224BD211196-6739-4CDA-8627-C1676AC86B43BDBM92987Butanoic acid, 2,4-diamino-Butanoic acid, 2,4-diamino-, (2S)-Butanoic acid, 2,4-diamino-, (S)-Butyric acid, 2,4-diamino-C-09303C03283CC-29888CCG-36519CHEBI:48950CHEBI:64307CHEMBL321357CS-6314DB03817DL-2,4-Diaminobutyric acidDiaminobutyric acid, L-EN300-119052FCH833652H-Dab-OHH-L-Dab-OHHY-101414I14-15389L-2,4-Diamino-n-butyric acidL-2,4-DiaminobutanoateL-2,4-diamino-Butyric acidL-2,4-diaminobutanoic acidL-2,4-diaminobutyrateL-2,4-diaminobutyric acidL-DABAL-DbuL-diaminobutyric acidMolPort-008-267-988NCGC00013478NCGC00013478-02NCGC00096593-01NCI41117NCIStruc1_000167NCIStruc2_000050NSC-41117OGNSCSPNOLGXSM-VKHMYHEASA-NPDSP1_000141PDSP2_000140SCHEMBL34706UNII-61HPH2F0W7UNII-92V7KM11ZK component OGNSCSPNOLGXSM-VKHMYHEASA-NZINC52986906alpha,gamma-Diaminobutyratealpha,gamma-Diaminobutyric acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032578HBIN032585
Npass
NPC272830NPC329263
Tcmid
308915350
Sym Map
SMIT19163
Pub Chem
134490470
Tcmbank
TCMBANKIN055692TCMBANKIN057980
Etcm Ingredient
L--alpha,gamma-Diaminobutyric acidL-alpha,gamma-Diaminobutyric acid
Itcmdb Generated
ITX-INGREDIENT-045ADC162D7CITX-INGREDIENT-A5F422E9D104ITX-INGREDIENT-D6B48EE44F1C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
3.15208
Jy
3.37006
Bic
1
Cic
0
Phi
3.34033
Sic
1
Log D
-4.967
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-4.277
Chi 0
6.56891
Chi 1
3.68073
Chi 2
3.00997
In Ch I
InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1
Mol Wt
118.136
Pmi X
16.0231
Energy
3.36
Sc 3 C
2
Sc 3 P
7
Smiles
C(CN)C(C(=O)O)NN([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)O[H]
Zagreb
30
Chi 3 C
0.56903
Chi 3 P
1.88208
Chi V 0
4.50172
Chi V 1
2.36623
Chi V 2
1.52208
Kappa 1
8
Kappa 2
3.9375
Kappa 3
3.67346
Mol Log P
-1.252899999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
23.021
Chi 3 Ch
0
Dipole X
2.79698
Dipole Y
0.53165
Dipole Z
0.79703
Iac Mean
1.65774
In Ch Ikey
OGNSCSPNOLGXSM-UHFFFAOYSA-NOGNSCSPNOLGXSM-VKHMYHEASA-N
Is Chiral
0
Suppress
0
Tcm Name
多花黄精; 蘑菇; 宿根香豌豆
Chi V 3 C
0.17055
Chi V 3 P
0.79486
Es Sum D O
9.908
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
2
Iac Total
29.8394
Jurs Rasa
0.24387
Jurs Rncg
0.26088
Jurs Rncs
12.7466
Jurs Rpcg
0.74862
Jurs Rpcs
6.50928
Jurs Rpsa
0.75612
Jurs Sasa
266.404
Jurs Tasa
64.9705
Jurs Tpsa
201.433
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
34.6803
Shadow Xz
26.4727
Shadow Yz
17.0489
Shadow Nu
2.31867
Tcm Name2
DUO HUA HUANG JING; Acacia sp.; MO GU; SU GEN XIANG WAN DOU; LING SHENG SHAN LI DOU
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/2232.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.95652
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
8.132
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.55
Kappa 2 Am
3.53943
Kappa 3 Am
3.26674
Num Hdonors
3
Num Chains
3
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
-0.991
Es Sum S Ch3
0
Es Sum S Nh2
10.071
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.895
Jurs Dpsa 3
64.4075
Jurs Fnsa 1
0.92021
Jurs Fnsa 2
-1.16582
Jurs Fnsa 3
-0.22843
Jurs Fpsa 1
0.07978
Jurs Fpsa 2
0.02933
Jurs Fpsa 3
0.01334
Jurs Pnsa 1
245.15
Jurs Pnsa 2
-310.577
Jurs Pnsa 3
-60.8532
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
3.55427
Jurs Wnsa 1
65.3088
Jurs Wnsa 2
-82.7388
Jurs Wnsa 3
-16.2115
Jurs Wpsa 1
5.66222
Jurs Wpsa 3
0.94687
Num Pi Bonds
0
Tcm Name En
Manyflower Solomonseal; Mushroom; EverIasting Pea
Admet Psa 2 D
91.196
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
0.669
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.792
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.798
Admet Ext Ppb
-9.95297
Drug Likeness
0.432
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
1
Es Count S Ch3
0
Es Count S Nh2
2
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.833
Shadow Xyfrac
0.60039
Shadow Xzfrac
0.7234
Shadow Yzfrac
0.68437
Strain Energy
2.34
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
118.074
Molecular Sasa
283.493
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.21145
Shadow Ylength
6.27067
Shadow Zlength
3.97272
Admet Bbb Level
4
Isomeric Smiles
C(CN)C(C(=O)O)NC(CN)[C@@H](C(=O)O)N
Molecular Savol
245.323
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.01156
Admet Solubility
1.193
Canonical Smiles
C(CN)C(C(=O)O)N
Herb Alias Names
1758-80-1L-2,4-diaminobutyric acid(2S)-2,4-diaminobutanoic acid(S)-2,4-Diaminobutanoic acidButanoic acid, 2,4-diamino-, (2S)-L-DABAL-2,4-DiaminobutanoateL-diaminobutyric acidL-2,4-diaminobutyratealpha,gamma-Diaminobutyrate
Minimized Energy
1.02
Molecular Weight
118.070
Molecular Volume
100.15
Molecular Weight
118.13 g/mol118.134
Num Macro Chains
0
Molecular Formula
C4H10N2O2
Molecular Formula
C4H10N2O2
Molecular Formula
C4H10N2O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
184.055
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.107
Admet Ext Hepatotoxic
-8.81962
Admet Unknown Alog P98
0
Molecular Surface Area
141.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
89.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.649
Admet Ext Ppb Applicability#Md
10.8079
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2782
Admet Ext Ppb Applicability#Mdpvalue
0.586866
Molecular Fractional Polar Surface Area
0.631
Admet Ext Hepatotoxic Applicability#Md
6.44087
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999723
Quantitative Estimate Of Drug Likeness（Qed）
0.432