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Herb: 8Ingredient: 1Target: 7Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12305
- Core Entity Id
- 16847
- Source Entity Count
- 1
- Preferred Name
- Beta-aminobutyric acid
- Name En
- Pubchem Id
- 10932
- Smiles Canonical
- C[C@@H](N)CC(=O)O
- Molecular Formula
- C4H9NO2
- Molecular Weight
- 103.1210
- Inchikey
- OQEBBZSWEGYTPG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
- Isomeric Smiles
- CC(CC(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.1917
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5090
- Polar Surface Area
- 63.3200
- Molecular Volume
- 88.4900
- Alogp
- -3.0200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Aminobutyric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-aminobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-aminobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-beta-amino-n-butyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dl-beta-amino-n-butyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-aminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dl-beta-amino-n-butyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半夏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN XIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ternate Pinellia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-3-Amino-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3-Amino-butyricacid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3-Aminobutanoic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-HOMO-BETA-ALANINE
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-beta-homo-alanine
Role
alias
Source
TCMBank
Preferred
No
Name
2835-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2835-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(R)-amino-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Aminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Aminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3775-73-3
Role
alias
Source
TCMBank
Preferred
No
Name
541-48-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
541-48-0
Role
alias
Source
HERB_v2
Preferred
No
Name
775A733
Role
alias
Source
TCMBank
Preferred
No
Name
A6439
Role
alias
Source
TCMBank
Preferred
No
Name
AB0024565
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NWJCQ
Role
alias
Source
TCMBank
Preferred
No
Name
ACT05190
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-30815
Role
alias
Source
TCMBank
Preferred
No
Name
AK-44656
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005146085
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015995185
Role
alias
Source
TCMBank
Preferred
No
Name
AM20100009
Role
alias
Source
TCMBank
Preferred
No
Name
AmbotzHAA8430
Role
alias
Source
TCMBank
Preferred
No
Name
BABA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BABA
Role
alias
Source
HERB_v2
Preferred
No
Name
BC677178
Role
alias
Source
TCMBank
Preferred
No
Name
BR-44656
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 3-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-amino-, (3R)-
Role
alias
Source
TCMBank
Preferred
No
Name
CA-612
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W005235
Role
alias
Source
TCMBank
Preferred
No
Name
D- -Homoalanine
Role
alias
Source
TCMBank
Preferred
No
Name
D-3-Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
DB-027181
Role
alias
Source
TCMBank
Preferred
No
Name
DL-3-AMINO-N-BUTYRIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-3-AMINO-N-BUTYRIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-3-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-3-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-beta-homo-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-beta-homo-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10420710
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0083440
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0650753
Role
alias
Source
TCMBank
Preferred
No
Name
GS-4128
Role
alias
Source
TCMBank
Preferred
No
Name
KB-03180
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000AP4
Role
alias
Source
TCMBank
Preferred
No
Name
L-3-Abu-OH
Role
alias
Source
TCMBank
Preferred
No
Name
LS30206
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00211284
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-008-268-111
Role
alias
Source
TCMBank
Preferred
No
Name
OQEBBZSWEGYTPG-GSVOUGTGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RP18798
Role
alias
Source
TCMBank
Preferred
No
Name
RP18802
Role
alias
Source
TCMBank
Preferred
No
Name
S-2505
Role
alias
Source
TCMBank
Preferred
No
Name
SC-10059
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL598845
Role
alias
Source
TCMBank
Preferred
No
Name
ST2414469
Role
alias
Source
TCMBank
Preferred
No
Name
SY019803
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4282SA5CTS component OQEBBZSWEGYTPG-GSVOUGTGSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
W5862
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1713399
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
β-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-aminobutanoic acid,9ci
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Dl-beta-amino-n-butyric acid半夏BAN XIATernate Pinellia(3R)-3-Amino-butanoic acid(3R)-3-Aminobutyric acid(R)-3-Amino-butyricacid(R)-3-Aminobutanoic Acid(R)-HOMO-BETA-ALANINE(R)-beta-homo-alanine2835-82-73-(R)-amino-butyric acid3-Aminobutanoic acid3-Aminobutyric acid3775-73-3541-48-0775A733A6439AB0024565AC1NWJCQACT05190AJ-30815AK-44656AKOS005146085AKOS015995185AM20100009AmbotzHAA8430BABABC677178BR-44656Butanoic acid, 3-amino-Butanoic acid, 3-amino-, (3R)-CA-612CS-W005235D- -HomoalanineD-3-Aminobutyric acidDB-027181DL-3-AMINO-N-BUTYRIC ACIDDL-3-Aminobutyric acidDL-beta-homo-alanineDTXSID10420710FT-0083440FT-0650753GS-4128KB-03180KS-00000AP4L-3-Abu-OHLS30206MFCD00211284MolPort-008-268-111OQEBBZSWEGYTPG-GSVOUGTGSA-NRP18798RP18802S-2505SC-10059SCHEMBL598845ST2414469SY019803UNII-4282SA5CTS component OQEBBZSWEGYTPG-GSVOUGTGSA-NW5862ZINC1713399β-aminobutyric acid3-aminobutanoic acid,9ci
Cross References
Trusted external identifiers retained for this final record.
Cas
2835-82-7541-48-0
Herb
HBIN017960HBIN024302HBIN007978
Npass
NPC210672
Tcmid
10472366024669
Sym Map
SMIT01847SMIT14262
Tcm Id
481863248181
Pub Chem
10932252014435706670
Tcmbank
TCMBANKIN001027TCMBANKIN028383TCMBANKIN055056TCMBANKIN035984
Itcmdb Generated
ITX-INGREDIENT-C32AEE4C25AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
2.97445
Jy
3.17422
Bic
0.89822
Cic
0.28571
Phi
2.55301
Sic
0.89822
Log D
-3.011
Sc 0
7
Sc 1
6
Sc 2
7
Type
Other ingredients
Alog P
-3.02
Chi 0
5.8618
Chi 1
3.12589
Chi 2
3.02339
In Ch I
InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
Mol Wt
103.121
Pmi X
13.4072
Energy
1.47
Sc 3 C
2
Sc 3 P
4
Smiles
C([H])([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C(=O)O[H]CC(CC(=O)O)NCC(CC(=O)[O-])[NH3+]
Zagreb
26
Chi 3 C
0.81649
Chi 3 P
0.9428
Chi V 0
4.21726
Chi V 1
2.10021
Chi V 2
1.57514
Kappa 1
7
Kappa 2
3.06122
Kappa 3
6
Mol Log P
-0.1916999999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.578
Chi 3 Ch
0
Dipole X
0.81029
Dipole Y
-1.49814
Dipole Z
-0.23946
Iac Mean
1.59191
In Ch Ikey
OQEBBZSWEGYTPG-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
半夏
Admet Bbb
-1.344
Chi V 3 C
0.30025
Chi V 3 P
0.49659
Es Sum D O
9.729
Es Sum T N
0
E Adj Equ
34.7068
E Adj Mag
53.303
Hba Count
1
Hbd Count
1
Iac Total
25.4707
Jurs Rasa
0.42027
Jurs Rncg
0.34008
Jurs Rncs
18.2196
Jurs Rpcg
0.81539
Jurs Rpcs
7.68061
Jurs Rpsa
0.57972
Jurs Sasa
246.54
Jurs Tasa
103.615
Jurs Tpsa
142.925
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
30.3233
Shadow Xz
24.4021
Shadow Yz
15.98
Shadow Nu
1.95389
Tcm Name2
BAN XIA
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/364.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.71997
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
8.003
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.58999
Kappa 2 Am
2.71185
Kappa 3 Am
5.59
Num Hdonors
2
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
-0.838
Es Sum S Ch3
1.66
Es Sum S Nh2
5.112
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.997
Jurs Dpsa 3
48.7199
Jurs Fnsa 1
0.80014
Jurs Fnsa 2
-0.78044
Jurs Fnsa 3
-0.18181
Jurs Fpsa 1
0.19985
Jurs Fpsa 2
0.06365
Jurs Fpsa 3
0.01581
Jurs Pnsa 1
197.268
Jurs Pnsa 2
-192.409
Jurs Pnsa 3
-44.8219
Jurs Ppsa 1
49.2713
Jurs Ppsa 3
3.89798
Jurs Wnsa 1
48.6345
Jurs Wnsa 2
-47.4366
Jurs Wnsa 3
-11.0504
Jurs Wpsa 1
12.1473
Jurs Wpsa 3
0.961
Num Pi Bonds
0
Tcm Name En
Ternate Pinellia
Admet Psa 2 D
64.656
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
0.055
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.225
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.541
Admet Ext Ppb
-8.4704
Drug Likeness
0.509
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
1
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.82019
Shadow Xyfrac
0.68342
Shadow Xzfrac
0.70454
Shadow Yzfrac
0.7037
Strain Energy
1.83
Es Count Ss Ch2
1
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
103.063
Molecular Sasa
263.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.2264
Shadow Ylength
5.39357
Shadow Zlength
4.21025
Admet Bbb Level
3
Isomeric Smiles
CC(CC(=O)O)N
Molecular Savol
228.575
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.91295
Admet Solubility
0.56
Canonical Smiles
CC(CC(=O)O)N
Herb Alias Names
3-Aminobutanoic acid541-48-0DL-3-Aminobutyric acid3-Aminobutyric acid2835-82-7Butanoic acid, 3-amino-DL-3-AMINO-N-BUTYRIC ACIDBABADL-beta-homo-alanine
Minimized Energy
-0.36
Molecular Volume
88.49
Molecular Weight
103.12103.12 g/mol
Molecule Formula
C4H9NO2
Num Macro Chains
0
Molecular Formula
C4H9NO2
Molecular Formula
C4H9NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.204
Admet Ext Hepatotoxic
-6.79384
Admet Unknown Alog P98
0
Molecular Surface Area
126.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
63.32
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.499
Admet Ext Ppb Applicability#Md
9.02963
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8045
Admet Ext Ppb Applicability#Mdpvalue
0.996293
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
7.00693
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000043
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995426