Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21581
- Core Entity Id
- 27173
- Source Entity Count
- 1
- Preferred Name
- Homoarecoline
- Name En
- Pubchem Id
- 34167
- Smiles Canonical
- CCOC(=O)C1=CCCN(C1)C
- Molecular Formula
- C9H15NO2
- Molecular Weight
- 169.2240
- Inchikey
- UNARQANIGOBIHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H15NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h5H,3-4,6-7H2,1-2H3
- Isomeric Smiles
- CCOC(=O)C1=CCCN(C1)C
- Cas Id
- 28125-84-0
- Ob Score
- 52.0295
- Mol Logp
- 0.8114
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5730
- Polar Surface Area
- 29.5400
- Molecular Volume
- 149.5400
- Alogp
- 1.0920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Homoarecoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Homoarecoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoarecoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homoarecoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,5,6-Tetrahydro-1-methylpyridine-3-carboxylic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,5,6-Tetrahydro-1-methylpyridine-3-carboxylic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
28125-84-0
Role
alias
Source
TCMBank
Preferred
No
Name
28125-84-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
28125-84-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
5497-43-8
Role
alias
Source
TCMBank
Preferred
No
Name
Arecaidine Ethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Arecaidine-ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Arecaidine-ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0125290
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 1-methyl-1,2,5,6-tetrahydronicotinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
NICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTER
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
homoarecoline
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
Betenutpalm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ethyl N-methyl-l,2,5,6-tetrahydro-pyridine-3-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,2,5,6-Tetrahydro-1-methylpyridine-3-carboxylic acid ethyl ester1-methyl-5,6-dihydro-2H-pyridine-3-carboxylic acid ethyl ester28125-84-03-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester5497-43-8Arecaidine Ethyl EsterArecaidine-ethyl esterBRN 0125290Ethyl 1-methyl-1,2,5,6-tetrahydronicotinateNICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTERethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylateethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylateethyl 1-methyl-5,6-dihydro-2H-pyridine-3-carboxylate槟榔BING LANGBetenutpalmethyl N-methyl-l,2,5,6-tetrahydro-pyridine-3-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
28125-84-0
Herb
HBIN029478
Npass
NPC252157
Tcmid
9594
Tcmsp
MOL000555
Sym Map
SMIT03123SMIT15770
Pub Chem
34167
Tcmbank
TCMBANKIN036097TCMBANKIN051923TCMBANKIN025046
Etcm Ingredient
ethyl N-methyl-l,2,5,6-tetrahydro-pyridine-3-carboxylate
Itcmdb Generated
ITX-INGREDIENT-50DF19618555ITX-INGREDIENT-3AF354B45CF8ITX-INGREDIENT-E3C66FDEE7AD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.38709
Jy
2.53719
Bic
0.89781
Cic
0.16666
Phi
3.43685
Sic
0.9535
Log D
0.575
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.092
Chi 0
8.97469
Chi 1
5.73638
Chi 2
4.79781
In Ch I
InChI=1S/C9H15NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h5H,3-4,6-7H2,1-2H3
Mol Wt
169.224
Pmi X
28.9535
Cas Id
28125-84-0
Energy
2.67
Sc 3 C
3
Sc 3 P
17
Smiles
CCOC(=O)C1=CCCN(C1)C
Zagreb
54
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.52571
Chi V 0
7.66948
Chi V 1
4.28417
Chi V 2
2.97629
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.11418
Mol Log P
0.8114000000000001
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.608
Chi 3 Ch
0
Dipole X
2.35491
Dipole Y
-0.36491
Dipole Z
-0.33545
Iac Mean
1.45367
In Ch Ikey
UNARQANIGOBIHM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
52.0295416552.02954252.03
Suppress
1
Tcm Name
槟榔
Admet Bbb
-0.285
Chi V 3 C
0.36733
Chi V 3 P
1.87943
Es Sum D O
11.226
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
39.2493
Jurs Rasa
0.81682
Jurs Rncg
0.30556
Jurs Rncs
3.66689
Jurs Rpcg
0.70889
Jurs Rpcs
6.16377
Jurs Rpsa
0.18317
Jurs Sasa
340.635
Jurs Tasa
278.238
Jurs Tpsa
62.3964
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.1867
Shadow Xz
34.8725
Shadow Yz
19.7822
Shadow Nu
2.93203
Tcm Name2
BING LANG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3887.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.40651
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
4.895
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.41826
Kappa 2 Am
4.37896
Kappa 3 Am
2.71916
Num Hdonors
0
Num Chains
3
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
1.97
Es Sum Dss C
0.634
Es Sum S Ch3
3.83
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.117
Jurs Dpsa 1
-154.176
Jurs Dpsa 3
25.9786
Jurs Fnsa 1
0.7263
Jurs Fnsa 2
-0.74312
Jurs Fnsa 3
-0.06198
Jurs Fpsa 1
0.27369
Jurs Fpsa 2
0.11178
Jurs Fpsa 3
0.01429
Jurs Pnsa 1
247.405
Jurs Pnsa 2
-253.13
Jurs Pnsa 3
-21.1105
Jurs Ppsa 1
93.2291
Jurs Ppsa 3
4.86815
Jurs Wnsa 1
84.2748
Jurs Wnsa 2
-86.2249
Jurs Wnsa 3
-7.19096
Jurs Wpsa 1
31.7571
Jurs Wpsa 3
1.65826
Num Pi Bonds
0
Tcm Name En
Betenutpalm
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
29.583
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
3.158
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
0
Admet Alog P98
1.092
Admet Ext Ppb
0.446097
Drug Likeness
0.573
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.00007
Shadow Xyfrac
0.64116
Shadow Xzfrac
0.74253
Shadow Yzfrac
0.72653
Strain Energy
2.72
Es Count Ss Ch2
4
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
169.11
Molecular Sasa
362.474
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7346
Shadow Ylength
6.80333
Shadow Zlength
4.00219
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CCOC(=O)C1=CCCN(C1)C
Molecular Savol
313.364
Molecule Weight
169.25
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.208509
Admet Solubility
-1.688
Canonical Smiles
CCOC(=O)C1=CCCN(C1)C
Herb Alias Names
28125-84-0Ethyl 1-methyl-1,2,5,6-tetrahydronicotinateethyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylateArecaidine Ethyl EsterArecaidine-ethyl esterethyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylateNICOTINIC ACID, 1,2,5,6-TETRAHYDRO-1-METHYL-, ETHYL ESTER3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-1-methyl-, ethyl ester1,2,5,6-Tetrahydro-1-methylpyridine-3-carboxylic acid ethyl ester
Minimized Energy
-0.05
Molecular Weight
169.110
Molecular Volume
149.54
Molecular Weight
169.22
Molecule Formula
C9H15NO2
Num Macro Chains
0
Molecular Formula
C9H15NO2
Molecular Formula
C9H15NO2
Molecular Formula
C9H15NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3123.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.83
Admet Ext Hepatotoxic
-8.39176
Admet Unknown Alog P98
0
Molecular Surface Area
203.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
11.5977
Fda Maximum Daily Dose (Fdamdd)
0.588
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4376
Admet Ext Ppb Applicability#Mdpvalue
0.210444
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
8.91773
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000009
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.498764
Quantitative Estimate Of Drug Likeness（Qed）
0.573