Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20845
- Core Entity Id
- 26352
- Source Entity Count
- 1
- Preferred Name
- Guvacine
- Name En
- Pubchem Id
- 3532
- Smiles Canonical
- C1CNCC(=C1)C(=O)O
- Molecular Formula
- C6H9NO2
- Molecular Weight
- 127.1430
- Inchikey
- QTDZOWFRBNTPQR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
- Isomeric Smiles
- C1CNCC(=C1)C(=O)O
- Cas Id
- 498-96-4
- Ob Score
- 98.3535
- Mol Logp
- -0.0093
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5210
- Polar Surface Area
- 49.3300
- Molecular Volume
- 105.6400
- Alogp
- -2.7230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guvacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guvacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guvacine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Guvacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
guvacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,6-tetrahydropyridine-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,6-tetrahydropyridine-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-Terahydropyridine-3-carboxylic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-Tetrahydronicotinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydronicotinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-Tetrahydronicotinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-Tetrahydronicotinic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-tetrahydro-3-pyridinecarboxylic acid, hydrochloride salt
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-
Role
alias
Source
TCMBank
Preferred
No
Name
41538P325K
Role
alias
Source
HERB_v2
Preferred
No
Name
41538P325K
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-96-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-96-4
Role
alias
Source
TCMBank
Preferred
No
Name
498-96-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6027-91-4
Role
alias
Source
TCMBank
Preferred
No
Name
8985AB
Role
alias
Source
TCMBank
Preferred
No
Name
ACM498964
Role
alias
Source
TCMBank
Preferred
No
Name
AK-82183
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015849631
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025243938
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-67778
Role
alias
Source
TCMBank
Preferred
No
Name
AX8236874
Role
alias
Source
TCMBank
Preferred
No
Name
Ambcb4141599
Role
alias
Source
TCMBank
Preferred
No
Name
B6229
Role
alias
Source
TCMBank
Preferred
No
Name
BN0243
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000838
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003181
Role
alias
Source
TCMBank
Preferred
No
Name
Biomol-NT_000253
Role
alias
Source
TCMBank
Preferred
No
Name
C10149
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38871
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5576
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1256362
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7I6002
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006904
Role
alias
Source
TCMBank
Preferred
No
Name
EN000938
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100571
Role
alias
Source
TCMBank
Preferred
No
Name
FGNUNVVTHHKDAM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0669083
Role
alias
Source
TCMBank
Preferred
No
Name
G-007
Role
alias
Source
TCMBank
Preferred
No
Name
GUVACINE HYDROCHLORIDE >96% \ GABA UPTAK
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine HCl
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine hydrochloride, >=97% (NMR), solid
Role
alias
Source
TCMBank
Preferred
No
Name
KB-123426
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001848
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001906
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004474
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007042
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002681
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002226
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001906
Role
alias
Source
TCMBank
Preferred
No
Name
LP00571
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-G-007
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000571
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9382105537
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00055191
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000859975
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000859975
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000859975
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-003-665-602
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015457-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024508-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024508-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093955-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093955-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00093955-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00261256-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1057880
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066665.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000326834
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001427
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502126
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000075614
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000075614-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000075614-3
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000075614-6
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000808
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001474
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001511
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001753
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000606
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001426
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020835
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0072680
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-0234
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_500571
Role
alias
Source
TCMBank
Preferred
No
Name
Y1163
Role
alias
Source
TCMBank
Preferred
No
Name
Z-2043
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-CM014693
Role
alias
Source
TCMBank
Preferred
No
Name
槟榔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING LANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BetenutpaIm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,6-tetrahydropyridine-5-carboxylic acid1,2,5,6-Terahydropyridine-3-carboxylic acid hydrochloride1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid1,2,5,6-Tetrahydronicotinic acid1,2,5,6-Tetrahydronicotinic acid hydrochloride1,2,5,6-tetrahydro-3-pyridinecarboxylic acid, hydrochloride salt1,2,5,6-tetrahydropyridine-3-carboxylic acid1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-41538P325K498-96-46027-91-48985ABACM498964AK-82183AKOS015849631AKOS025243938ANW-67778AX8236874Ambcb4141599B6229BN0243BPBio1_000838BSPBio_003181Biomol-NT_000253C10149CCG-38871CHEBI:5576CHEMBL1256362CTK7I6002DivK1c_006904EN000938EU-0100571FGNUNVVTHHKDAM-UHFFFAOYSA-NFT-0669083G-007GUVACINE HYDROCHLORIDE >96% \ GABA UPTAKGuvacine HClGuvacine hydrochlorideGuvacine hydrochloride, >=97% (NMR), solidKB-123426KBio1_001848KBio2_001906KBio2_004474KBio2_007042KBio3_002681KBioGR_002226KBioSS_001906LP00571Lopac-G-007Lopac0_000571MCULE-9382105537MFCD00055191MLS000859975MolPort-003-665-602NCGC00015457-01NCGC00024508-01NCGC00024508-03NCGC00093955-01NCGC00093955-02NCGC00093955-03NCGC00261256-01SCHEMBL1057880SDCCGMLS-0066665.P001SMR000326834SPBio_001427SPECTRUM1502126SR-01000075614SR-01000075614-1SR-01000075614-3SR-01000075614-6SpecPlus_000808Spectrum2_001474Spectrum3_001511Spectrum4_001753Spectrum5_000606Spectrum_001426TR-020835TRA0072680Tocris-0234Tox21_500571Y1163Z-2043ZX-CM014693槟榔BING LANGBetenutpaIm
Cross References
Trusted external identifiers retained for this final record.
Cas
498-96-4
Herb
HBIN028560
Tcmid
9091
Tcmsp
MOL005835
Sym Map
SMIT01435SMIT07538
Tcm Id
13033130341825322822228233883
Pub Chem
3532
Tcmbank
TCMBANKIN013387TCMBANKIN056020
Etcm Ingredient
Guvacine
Itcmdb Generated
ITX-INGREDIENT-D004BCE026D7ITX-INGREDIENT-D7C3FC2AAD18
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.4691
Jy
2.59514
Bic
0.85207
Cic
0.22222
Phi
1.97256
Sic
0.92989
Log D
-2.672
Sc 0
9
Sc 1
9
Sc 2
11
Alog P
-2.723
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
Mol Wt
127.143
Pmi X
19.8975
Cas Id
498-96-4
Energy
2.54
Sc 3 C
2
Sc 3 P
12
Smiles
C1CNCC(=C1)C(=O)O
Zagreb
40
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
5.05413
Chi V 1
2.93531
Chi V 2
1.99996
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
-0.00929999999999992
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.376
Chi 3 Ch
0
Dipole X
1.65951
Dipole Y
-0.08625
Dipole Z
0.28503
Iac Mean
1.61219
In Ch Ikey
QTDZOWFRBNTPQR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
98.35354092
Suppress
1
Tcm Name
槟榔
Admet Bbb
-0.966
Chi V 3 C
0.1477
Chi V 3 P
1.302
Es Sum D O
10.246
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
29.0195
Jurs Rasa
0.51646
Jurs Rncg
0.32914
Jurs Rncs
15.7289
Jurs Rpcg
0.82603
Jurs Rpcs
7.98039
Jurs Rpsa
0.48353
Jurs Sasa
268.434
Jurs Tasa
138.636
Jurs Tpsa
129.798
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.5667
Shadow Xz
23.431
Shadow Yz
17.1611
Shadow Nu
2.03815
Tcm Name2
BING LANG
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/3602.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.68602
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
8.429
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.45004
Kappa 2 Am
2.75239
Kappa 3 Am
1.62217
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
1.762
Es Sum Dss C
-0.317
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.967
Es Sum Sss N
0
Jurs Dpsa 1
-176.654
Jurs Dpsa 3
42.3462
Jurs Fnsa 1
0.82904
Jurs Fnsa 2
-0.8264
Jurs Fnsa 3
-0.14372
Jurs Fpsa 1
0.17095
Jurs Fpsa 2
0.05937
Jurs Fpsa 3
0.01403
Jurs Pnsa 1
222.544
Jurs Pnsa 2
-221.832
Jurs Pnsa 3
-38.5778
Jurs Ppsa 1
45.89
Jurs Ppsa 3
3.76841
Jurs Wnsa 1
59.7385
Jurs Wnsa 2
-59.5473
Jurs Wnsa 3
-10.3556
Jurs Wpsa 1
12.3184
Jurs Wpsa 3
1.01157
Num Pi Bonds
0
Tcm Name En
BetenutpaIm
Admet Psa 2 D
50.926
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
2.243
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
-0.019
Admet Ext Ppb
-4.79047
Drug Likeness
0.521
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
1
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.54776
Shadow Xyfrac
0.74193
Shadow Xzfrac
0.71428
Shadow Yzfrac
0.70967
Strain Energy
2.04
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
127.063
Molecular Sasa
296.739
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.1767
Shadow Ylength
6.02756
Shadow Zlength
4.01181
Admet Bbb Level
3
Isomeric Smiles
C1CNCC(=C1)C(=O)O
Molecular Savol
259.748
Molecule Weight
127.143|127.16
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.5109
Admet Solubility
-0.235
Canonical Smiles
C1CNCC(=C1)C(=O)O
Herb Alias Names
498-96-41,2,5,6-tetrahydropyridine-3-carboxylic acid1,2,5,6-Tetrahydro-3-pyridinecarboxylic acid1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid1,2,5,6-Tetrahydronicotinic acid1,2,3,6-tetrahydropyridine-5-carboxylic acidCHEBI:557641538P325KMLS000859975
Minimized Energy
0.5
Molecular Weight
127.060
Molecular Volume
105.64
Molecular Weight
127.14
Molecule Formula
C6H9NO2
Num Macro Chains
0
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1435.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
94.0794
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.619
Admet Ext Hepatotoxic
-4.65647
Admet Unknown Alog P98
0
Molecular Surface Area
135.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.317
Admet Ext Ppb Applicability#Md
10.8304
Fda Maximum Daily Dose (Fdamdd)
0.451
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.8919
Admet Ext Ppb Applicability#Mdpvalue
0.575227
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
9.26466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.329334
Quantitative Estimate Of Drug Likeness（Qed）
0.521