Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19683
- Core Entity Id
- 25059
- Source Entity Count
- 1
- Preferred Name
- Gamma-aminobutyricacid
- Name En
- Pubchem Id
- 119
- Smiles Canonical
- C(CC(=O)O)CN.Cl
- Molecular Formula
- C4H9NO2
- Molecular Weight
- 103.1210
- Inchikey
- BTCSSZJGUNDROE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
- Isomeric Smiles
- C(CC(=O)O)CN
- Cas Id
- 20791
- Ob Score
- 24.0890
- Mol Logp
- -0.1901
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5200
- Polar Surface Area
- 63.3100
- Molecular Volume
- 84.0300
- Alogp
- -3.0760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-Aminobutyric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gamma-Aminobutyric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-aminobutyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gamma-aminobutyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gamma-aminobutyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-aminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
栝楼;天花粉;粟米;蟾酥;干地黄;甘蔗;羌活;西瓜;枸杞子;重瓣萱草;板蓝根;木香;李子;鸡脑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA LOU;TIAN HUA FEN;phaseolus sp.;SU MI;CHAN SU;GAN DI HUANG;GAN ZHE;QIANG HUO;XI GUA;vicia sp.;GOU QI ZI;CHONG BAN XUAN CAO;BAN LAN GEN;MU XIANG;LI ZI;JI NAO;Pisum sp.;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Snakegourd ;Mongolian Snakegourd Root ;FoxtaiI MiIIet ;Toad Skin Secretion Cake ;Adhesive Rehmannia Dried Root;Sweetcane Culm;Incised Notopterygium;Watermelon ;Chinese WoIfberry Fruit;DoubIepetaIous DayIiIy*;Indigowoad Root ;Common AuckIandia (Costustoot);Japanese Plum ;Chicken Brain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
0S3LEB8Q58
Role
alias
Source
TCMBank
Preferred
No
Name
0S3LEB8Q58
Role
alias
Source
SymMap_v2
Preferred
No
Name
28805-76-7
Role
alias
Source
TCMBank
Preferred
No
Name
3-Carboxypropylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3131-86-0
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminobutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Aminobutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Aminobutyric acid HCl
Role
alias
Source
TCMBank
Preferred
No
Name
4-Aminobutyric acid HCl
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Aminobutyric acid hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Aminobutyric acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
4-NH2-but
Role
alias
Source
TCMBank
Preferred
No
Name
4-NH3-but
Role
alias
Source
TCMBank
Preferred
No
Name
4-amino-butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-amino-n-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutanoic acid hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-aminobutanoic acid hydrochloride(1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutanoic acid hydrochloride(1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-aminobutanoic acid,hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutyrate hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutyrate hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
56-12-2
Role
alias
Source
TCMBank
Preferred
No
Name
56-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-12-2 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
56-12-2 (Parent)
Role
alias
Source
SymMap_v2
Preferred
No
Name
5959-35-3
Role
alias
Source
TCMBank
Preferred
No
Name
5959-35-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
70582-09-1
Role
alias
Source
TCMBank
Preferred
No
Name
A2129_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A5835_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
A7463_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4OHW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4OHW
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q3E7S
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q3E7S
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26812
Role
alias
Source
TCMBank
Preferred
No
Name
AK498572
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK498572
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024400865
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS024400865
Role
alias
Source
TCMBank
Preferred
No
Name
Acide amino-4- butyrique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Aminalon
Role
alias
Source
TCMBank
Preferred
No
Name
Aminalon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aminalon
Role
alias
Source
HERB_v2
Preferred
No
Name
Aminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
BG00901312
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00901312
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002970
Role
alias
Source
TCMBank
Preferred
No
Name
BUTANOIC ACID,4-AMINO 4-AMINO,BUTYRIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000230
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, 4-amino- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid, amino-
Role
alias
Source
TCMBank
Preferred
No
Name
Butanoic acid,4-amino-, hydrochloride (1:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butanoic acid,4-amino-, hydrochloride (1:1)
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 4-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
Butyric acid, 4-amino- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
C00334
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-213774
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCG-213774
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3721
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16865
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B0181
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B0181
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chemical Name: .gamma.-Aminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
D00058
Role
alias
Source
TCMBank
Preferred
No
Name
DF 468
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50208256
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID50208256
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000616
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-258-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-724-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-724-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPA Pesticide Chemical Code 030802
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100005
Role
alias
Source
TCMBank
Preferred
No
Name
GABA
Role
alias
Source
itcmdb_public
Preferred
No
Name
GABA
Role
alias
Source
HERB_v2
Preferred
No
Name
GABA
Role
alias
Source
TCMBank
Preferred
No
Name
GABA hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
GABA hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gaballon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gaballon
Role
alias
Source
TCMBank
Preferred
No
Name
Gaballon
Role
alias
Source
HERB_v2
Preferred
No
Name
Gamarex
Role
alias
Source
TCMBank
Preferred
No
Name
Gamastan
Role
alias
Source
TCMBank
Preferred
No
Name
Gamma-Aminobutyric acid (JAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Gammagee
Role
alias
Source
TCMBank
Preferred
No
Name
Gammalon
Role
alias
Source
TCMBank
Preferred
No
Name
Gammalon (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Gammalone
Role
alias
Source
TCMBank
Preferred
No
Name
Gammar
Role
alias
Source
TCMBank
Preferred
No
Name
Gammasol
Role
alias
Source
TCMBank
Preferred
No
Name
Gamulin
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000616
Role
alias
Source
TCMBank
Preferred
No
Name
Immu-G
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000616
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000429
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002997
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005565
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002190
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001297
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000429
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01100039
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-A-2129
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000005
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3615304273
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3615304273
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000028505
Role
alias
Source
TCMBank
Preferred
No
Name
Mielogen
Role
alias
Source
TCMBank
Preferred
No
Name
Mielomade
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015043-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024546-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024546-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024546-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024546-06
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000616
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 27418
Role
alias
Source
TCMBank
Preferred
No
Name
NSC32044
Role
alias
Source
TCMBank
Preferred
No
Name
NSC45460
Role
alias
Source
TCMBank
Preferred
No
Name
NSC51295
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_584567
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001275
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001259
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Piperidinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
QPGLUEKHBNOAHG-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
QPGLUEKHBNOAHG-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Reanal
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL115987
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL115987
Role
alias
Source
SymMap_v2
Preferred
No
Name
SGCUT00121
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058285
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000996
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500678
Role
alias
Source
TCMBank
Preferred
No
Name
ST5330631
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001208
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001385
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000809
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001425
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000049
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0344
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0S3LEB8Q58
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0S3LEB8Q58
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLN: Z3VQ
Role
alias
Source
TCMBank
Preferred
No
Name
a-Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
butanoic acid, 4-amino-
Role
alias
Source
TCMBank
Preferred
No
Name
butanoic acid, 4-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
butanoic acid, 4-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
g-Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma Aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobutanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobutryic acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobuttersaeure
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobuttersaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobutyric acid hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
gamma-Aminobutyric acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Aminobutyric acid-carboxy-14C
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-amino-n-butyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-aminobutyrate
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-aminobutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-aminobutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
nchembio.78-comp12
Role
alias
Source
TCMBank
Preferred
No
Name
omega-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Name
to_000021
Role
alias
Source
TCMBank
Preferred
No
Name
Immune globulin from;gaba;γ-aminobutyricacid;aminobutyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
γ-aminobutyric acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gamma-Aminobutyric Acid栝楼;天花粉;粟米;蟾酥;干地黄;甘蔗;羌活;西瓜;枸杞子;重瓣萱草;板蓝根;木香;李子;鸡脑GUA LOU;TIAN HUA FEN;phaseolus sp.;SU MI;CHAN SU;GAN DI HUANG;GAN ZHE;QIANG HUO;XI GUA;vicia sp.;GOU QI ZI;CHONG BAN XUAN CAO;BAN LAN GEN;MU XIANG;LI ZI;JI NAO;Pisum sp.;Mongolian Snakegourd ;Mongolian Snakegourd Root ;FoxtaiI MiIIet ;Toad Skin Secretion Cake ;Adhesive Rehmannia Dried Root;Sweetcane Culm;Incised Notopterygium;Watermelon ;Chinese WoIfberry Fruit;DoubIepetaIous DayIiIy*;Indigowoad Root ;Common AuckIandia (Costustoot);Japanese Plum ;Chicken Brain0S3LEB8Q5828805-76-73-Carboxypropylamine3131-86-04-Aminobutanoic acid4-Aminobutyric acid HCl4-Aminobutyric acid hydrochloride4-NH2-but4-NH3-but4-amino-butanoic acid4-amino-n-butyric acid4-aminobutanoate4-aminobutanoic acid hydrochloride4-aminobutanoic acid hydrochloride(1:1)4-aminobutanoic acid,hydrochloride4-aminobutyrate4-aminobutyrate hydrochloride4-aminobutyric acid56-12-256-12-2 (Parent)5959-35-370582-09-1A2129_SIGMAA5835_SIGMAA7463_SIGMAAC1L4OHWAC1Q3E7SAI3-26812AK498572AKOS024400865Acide amino-4- butyrique [French]AminalonAminobutanoic acidAminobutyric acidBG00901312BSPBio_002970BUTANOIC ACID,4-AMINO 4-AMINO,BUTYRIC ACIDBiomol-NT_000230Butanoic acid, 4-amino- (9CI)Butanoic acid, amino-Butanoic acid,4-amino-, hydrochloride (1:1)Butyric acid, 4-amino-Butyric acid, 4-amino- (7CI,8CI)C00334CCG-213774CCRIS 3721CHEBI:16865CTK5B0181Chemical Name: .gamma.-Aminobutanoic acidD00058DF 468DTXSID50208256DivK1c_000616EINECS 200-258-6EINECS 227-724-1EPA Pesticide Chemical Code 030802EU-0100005GABAGABA hydrochlorideGaballonGamarexGamastanGamma-Aminobutyric acid (JAN)GammageeGammalonGammalon (TN)GammaloneGammarGammasolGamulinIDI1_000616Immu-GInChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7KBio1_000616KBio2_000429KBio2_002997KBio2_005565KBio3_002190KBioGR_001297KBioSS_000429LMFA01100039Lopac-A-2129Lopac0_000005MCULE-3615304273MLS000028505MielogenMielomadeNCGC00015043-01NCGC00024546-01NCGC00024546-03NCGC00024546-04NCGC00024546-06NINDS_000616NSC 27418NSC32044NSC45460NSC51295Oprea1_584567PDSP1_001275PDSP2_001259Piperidic acidPiperidinic acidQPGLUEKHBNOAHG-UHFFFAOYSA-NReanalSCHEMBL115987SGCUT00121SMR000058285SPBio_000996SPECTRUM1500678ST5330631Spectrum2_001208Spectrum3_001385Spectrum4_000809Spectrum5_001425Spectrum_000049Tocris-0344UNII-0S3LEB8Q58WLN: Z3VQa-Aminobutyric acidbutanoic acid, 4-amino-g-Aminobutyric acidgamma Aminobutyric acidgamma-Aminobutanoic acidgamma-Aminobutryic acidgamma-Aminobuttersaeuregamma-Aminobuttersaeure [German]gamma-Aminobutyric acid hydrochloridegamma-Aminobutyric acid-carboxy-14Cgamma-amino-n-butyric acidgamma-aminobutyratenchembio.78-comp12omega-aminobutyric acidto_000021Immune globulin from;gaba;γ-aminobutyricacid;aminobutyric acidγ-aminobutyric acid
Cross References
Trusted external identifiers retained for this final record.
Cas
56-12-2
Hit
C0094
Herb
HBIN027103HBIN049101HBIN015858HBIN026974HBIN030047
Npass
NPC28446
Tcmid
104823042238173772738636
Tcmsp
MOL000388
Sym Map
SMIT00035SMIT14263
Tcm Id
16709182052153422674226754195
Pub Chem
119210329
Tcmbank
TCMBANKIN001863TCMBANKIN055057TCMBANKIN057964
Drug Bank
DB02530
Etcm Ingredient
gamma-aminobutyric acid
Itcmdb Generated
ITX-INGREDIENT-302E3CA726E1ITX-INGREDIENT-E38C883A9FC5
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.68718
Jy
2.86496
Bic
1
Cic
-0.00001
Phi
3.54814
Sic
1
Log D
-3.048
Sc 0
7
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
-3.076
Chi 0
5.69867
Chi 1
3.27005
Chi 2
2.53607
In Ch I
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
Mol Wt
103.121
Pmi X
7.90988
Cas Id
20791
Energy
1.55
Sc 3 C
1
Sc 3 P
4
Smiles
C(CC(=O)O)CN.ClC([H])([H])(C([H])([H])C([H])([H])C(=O)O[H])N([H])[H]
Zagreb
24
Chi 3 C
0.40824
Chi 3 P
1.13502
Chi V 0
4.05413
Chi V 1
2.18953
Chi V 2
1.28596
Kappa 1
7
Kappa 2
4.16666
Kappa 3
6
Mol Log P
-0.1900999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.914
Chi 3 Ch
0
Dipole X
2.68712
Dipole Y
-0.5403
Dipole Z
-0.00019
Iac Mean
1.59191
In Ch Ikey
BTCSSZJGUNDROE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.08924.08906824.08906813
Suppress
0
Tcm Name
栝楼;天花粉;粟米;蟾酥;干地黄;甘蔗;羌活;西瓜;枸杞子;重瓣萱草;板蓝根;木香;李子;鸡脑
Admet Bbb
-1.362
Chi V 3 C
0.06454
Chi V 3 P
0.59476
Es Sum D O
9.702
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
1
Hbd Count
1
Iac Total
25.4707
Jurs Rasa
0.3501
Jurs Rncg
0.34281
Jurs Rncs
18.2186
Jurs Rpcg
0.88153
Jurs Rpcs
9.15534
Jurs Rpsa
0.64989
Jurs Sasa
253.869
Jurs Tasa
88.8816
Jurs Tpsa
164.987
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
31.6893
Shadow Xz
24.7781
Shadow Yz
12.9807
Shadow Nu
2.70525
Tcm Name2
GUA LOU;TIAN HUA FEN;phaseolus sp.;SU MI;CHAN SU;GAN DI HUANG;GAN ZHE;QIANG HUO;XI GUA;vicia sp.;GOU QI ZI;CHONG BAN XUAN CAO;BAN LAN GEN;MU XIANG;LI ZI;JI NAO;Pisum sp.;
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/365.mol2
Reference
2, 4, 506, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.7409
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
7.989
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.58999
Kappa 2 Am
3.76889
Kappa 3 Am
5.59
Num Hdonors
2
Num Chains
2
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
-0.773
Es Sum S Ch3
0
Es Sum S Nh2
5.013
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.199
Jurs Dpsa 3
53.0794
Jurs Fnsa 1
0.84111
Jurs Fnsa 2
-0.814
Jurs Fnsa 3
-0.19443
Jurs Fpsa 1
0.15888
Jurs Fpsa 2
0.04653
Jurs Fpsa 3
0.01465
Jurs Pnsa 1
213.534
Jurs Pnsa 2
-206.648
Jurs Pnsa 3
-49.3585
Jurs Ppsa 1
40.3349
Jurs Ppsa 3
3.7209
Jurs Wnsa 1
54.2097
Jurs Wnsa 2
-52.4614
Jurs Wnsa 3
-12.5306
Jurs Wpsa 1
10.2398
Jurs Wpsa 3
0.94462
Num Pi Bonds
0
Tcm Name En
Mongolian Snakegourd ;Mongolian Snakegourd Root ;FoxtaiI MiIIet ;Toad Skin Secretion Cake ;Adhesive Rehmannia Dried Root;Sweetcane Culm;Incised Notopterygium;Watermelon ;Chinese WoIfberry Fruit;DoubIepetaIous DayIiIy*;Indigowoad Root ;Common AuckIandia (Costustoot);Japanese Plum ;Chicken Brain
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
1.234
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
-0.597
Admet Ext Ppb
-7.97461
Drug Likeness
0.52
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
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
1.83622
Shadow Xyfrac
0.66103
Shadow Xzfrac
0.79227
Shadow Yzfrac
0.73251
Strain Energy
1.84
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
103.063
Molecular Sasa
273.142
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.19816
Shadow Ylength
5.21182
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
C(CC(=O)O)CN
Molecular Savol
237.037
Molecule Weight
103.14
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.47292
Admet Solubility
0.75
Canonical Smiles
C(CC(=O)O)CN
Herb Alias Names
4-aminobutyric acid4-Aminobutanoic acidGABA56-12-2Piperidic acidPiperidinic acidAminalonGaballonbutanoic acid, 4-amino-
Minimized Energy
-0.29
Molecular Weight
103.060
Molecular Volume
84.03
Molecular Weight
103.12139.58 g/mol
Molecule Formula
C4H9NO2
Num Macro Chains
0
Molecular Formula
C4H9NO2
Molecular Formula
C4H10ClNO2C4H9NO2
Molecular Formula
C4H9NO2
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.164
Admet Ext Hepatotoxic
-8.1558
Admet Unknown Alog P98
0
Molecular Surface Area
125.64
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
63.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.481
Admet Ext Ppb Applicability#Md
8.13744
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8137
Admet Ext Ppb Applicability#Mdpvalue
0.999969
Molecular Fractional Polar Surface Area
0.503
Admet Ext Hepatotoxic Applicability#Md
7.47975
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000472
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.973026
Quantitative Estimate Of Drug Likeness（Qed）
0.520