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Herb: 5Ingredient: 1Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19829
- Core Entity Id
- 25221
- Source Entity Count
- 1
- Preferred Name
- Guvacoline
- Name En
- Pubchem Id
- 160492
- Smiles Canonical
- COC(=O)C1=CCCNC1
- Molecular Formula
- C7H11NO2
- Molecular Weight
- 141.1700
- Inchikey
- DYPLDWLIOGXSSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3
- Isomeric Smiles
- COC(=O)C1=CCCNC1
- Cas Id
- 495-19-2
- Ob Score
- 32.6708
- Mol Logp
- 0.0791
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5250
- Polar Surface Area
- 38.3300
- Molecular Volume
- 121.7600
- Alogp
- 0.2070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Guvacoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guvacoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guvacoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
guvacoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid methyl ester(norarecoline)
Role
alias
Source
TCMBank
Preferred
No
Name
3-(Methoxycarbonyl)-1,2,5,6-tetrahydropyridine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Pyridinecarboxylicacid, 1,2,5,6-tetrahydro-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
495-19-2
Role
alias
Source
HERB_v2
Preferred
No
Name
495-19-2
Role
alias
Source
TCMBank
Preferred
No
Name
495-19-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4NPV
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5YLM
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-45185
Role
alias
Source
TCMBank
Preferred
No
Name
AK327408
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006326662
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50024984
Role
alias
Source
TCMBank
Preferred
No
Name
C16821
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80754
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL268808
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J1347
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20197805
Role
alias
Source
TCMBank
Preferred
No
Name
DYPLDWLIOGXSSE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626845
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626846
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine free base
Role
alias
Source
HERB_v2
Preferred
No
Name
Guvacine free base
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guvacine methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guvacine methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Guvacine methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Guvacoline
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 1,2,5,6-tetrahydronicotinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 1,2,5,6-tetrahydronicotinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 1,2,5,6-tetrahydronicotinate
Role
alias
Source
TCMBank
Preferred
No
Name
Nicotinic acid, 1,2,5,6-tetrahydro-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Norarecoline
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3019132
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YT3OF85P98
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-YT3OF85P98
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YT3OF85P98
Role
alias
Source
itcmdb_public
Preferred
No
Name
YT3OF85P98
Role
alias
Source
HERB_v2
Preferred
No
Name
YT3OF85P98
Role
alias
Source
TCMBank
Preferred
No
Name
YT3OF85P98
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3638105
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1,2,3,6-tetrahydropyridine-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 1,2,5,6-tetrahydropyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 1,2,5,6-tetrahydropyridine-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 1,2,5,6-tetrahydropyridine-3-carboxylate
Role
alias
Source
itcmdb_public
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.
1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid methyl ester1,2,5,6-Tetrahydro-pyridine-3-carboxylic acid methyl ester(norarecoline)3-(Methoxycarbonyl)-1,2,5,6-tetrahydropyridine3-Pyridinecarboxylicacid, 1,2,5,6-tetrahydro-, methyl ester495-19-2AC1L4NPVAC1Q5YLMAJ-45185AK327408AKOS006326662BDBM50024984C16821CHEBI:80754CHEMBL268808CTK4J1347DTXSID20197805DYPLDWLIOGXSSE-UHFFFAOYSA-NFT-0626845FT-0626846Guvacine free baseGuvacine methyl esterMethyl 1,2,5,6-tetrahydro-3-pyridinecarboxylateMethyl 1,2,5,6-tetrahydronicotinateNicotinic acid, 1,2,5,6-tetrahydro-, methyl esterNorarecolineSCHEMBL3019132UNII-YT3OF85P98YT3OF85P98ZINC3638105methyl 1,2,3,6-tetrahydropyridine-5-carboxylatemethyl 1,2,5,6-tetrahydropyridine-3-carboxylate槟榔BING LANGBetenutpaIm
Cross References
Trusted external identifiers retained for this final record.
Cas
495-19-2
Herb
HBIN028561
Npass
NPC112312
Tcmid
9092
Tcmsp
MOL010487
Sym Map
SMIT01436SMIT11533
Tcm Id
3882
Pub Chem
160492
Tcmbank
TCMBANKIN046193TCMBANKIN056021
Itcmdb Generated
ITX-INGREDIENT-250A0F7C1DEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.41274
Jy
2.56396
Bic
0.87083
Cic
0.19999
Phi
2.59299
Sic
0.93979
Log D
-0.998
Sc 0
10
Sc 1
10
Sc 2
12
Alog P
0.207
Chi 0
7.39734
Chi 1
4.84253
Chi 2
3.78362
In Ch I
InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3
Mol Wt
141.17
Pmi X
20.9719
Cas Id
495-19-2
Energy
2.65
Sc 3 C
2
Sc 3 P
14
Smiles
COC(=O)C1=CCCNC1
Zagreb
44
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
3.09851
Chi V 0
6.01516
Chi V 1
3.32407
Chi V 2
2.18639
C Count
7
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
0.0791
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
38.565
Chi 3 Ch
0
Dipole X
1.66537
Dipole Y
-2.09108
Dipole Z
0.29557
Iac Mean
1.54921
In Ch Ikey
DYPLDWLIOGXSSE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.67081737
Suppress
1
Tcm Name
槟榔
Admet Bbb
-0.708
Chi V 3 C
0.14372
Chi V 3 P
1.47488
Es Sum D O
10.836
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
32.5334
Jurs Rasa
0.69424
Jurs Rncg
0.32077
Jurs Rncs
5.70533
Jurs Rpcg
0.73141
Jurs Rpcs
6.18294
Jurs Rpsa
0.30575
Jurs Sasa
289.45
Jurs Tasa
200.95
Jurs Tpsa
88.5002
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.3353
Shadow Xz
28.6153
Shadow Yz
16.9275
Shadow Nu
2.42344
Tcm Name2
BING LANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/5.理气药(22-22)/大腹皮/Structure/guvacoline.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.6895
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
0
Es Sum Ss O
4.542
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.43718
Kappa 2 Am
3.48652
Kappa 3 Am
1.91404
Num Hdonors
1
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
1.918
Es Sum Dss C
0.528
Es Sum S Ch3
1.4
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.08
Es Sum Sss N
0
Jurs Dpsa 1
-74.0087
Jurs Dpsa 3
32.203
Jurs Fnsa 1
0.62784
Jurs Fnsa 2
-0.61792
Jurs Fnsa 3
-0.08939
Jurs Fpsa 1
0.37215
Jurs Fpsa 2
0.14718
Jurs Fpsa 3
0.02186
Jurs Pnsa 1
181.729
Jurs Pnsa 2
-178.856
Jurs Pnsa 3
-25.8728
Jurs Ppsa 1
107.721
Jurs Ppsa 3
6.33019
Jurs Wnsa 1
52.6016
Jurs Wnsa 2
-51.77
Jurs Wnsa 3
-7.48888
Jurs Wpsa 1
31.1797
Jurs Wpsa 3
1.83227
Num Pi Bonds
0
Tcm Name En
BetenutpaIm
Admet Psa 2 D
39.041
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.525
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
1
Admet Alog P98
0.207
Admet Ext Ppb
-1.34998
Drug Likeness
0.525
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
1
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.74984
Shadow Xyfrac
0.71972
Shadow Xzfrac
0.72886
Shadow Yzfrac
0.71428
Strain Energy
2.5
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
141.079
Molecular Sasa
323.289
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.75421
Shadow Ylength
5.88789
Shadow Zlength
4.02494
Admet Bbb Level
3
Isomeric Smiles
COC(=O)C1=CCCNC1
Molecular Savol
281.434
Molecule Weight
141.169|141.19
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38935
Admet Solubility
-0.859
Canonical Smiles
COC(=O)C1=CCCNC1
Herb Alias Names
495-19-2methyl 1,2,5,6-tetrahydropyridine-3-carboxylateGuvacine methyl esterMethyl 1,2,5,6-tetrahydro-3-pyridinecarboxylateGuvacine free baseUNII-YT3OF85P98Methyl 1,2,5,6-tetrahydronicotinatemethyl 1,2,3,6-tetrahydropyridine-5-carboxylateYT3OF85P98
Minimized Energy
0.15
Molecular Volume
121.76
Molecular Weight
141.17
Molecule Formula
C7H11NO2
Num Macro Chains
0
Molecular Formula
C7H11NO2
Molecular Formula
C7H11NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1436.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
64.6086
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.864
Admet Ext Hepatotoxic
-5.02093
Admet Unknown Alog P98
0
Molecular Surface Area
160.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
11.8893
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6891
Admet Ext Ppb Applicability#Mdpvalue
0.120265
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
10.9708
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006798