Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40233
- Core Entity Id
- 83244
- Source Entity Count
- 1
- Preferred Name
- methyl N-methylpiperidine-3-carboxylate
- Name En
- Pubchem Id
- 38988981
- Smiles Canonical
- COC(=O)[C@@H]1CCCN(C)C1
- Molecular Formula
- C8H15NO2
- Molecular Weight
- 157.2100
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.7820
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 29.5400
- Molecular Volume
- 142.3400
- Alogp
- 0.7820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
methyl N-methylpiperidine-3-carboxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl N-methylpiperidine-3-carboxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大腹皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Areca Peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大腹皮Areca Peel5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000301
Etcm Ingredient
methyl N-methylpiperidine-3-carboxylate
Itcmdb Generated
ITX-INGREDIENT-7DFFAA96DF1EITX-INGREDIENT-FC37D67D678C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.2765
Jy
2.42633
Bic
0.91426
Cic
0.18181
Phi
3.02492
Sic
0.94744
Log D
-0.325
Sc 0
11
Sc 1
11
Sc 2
14
Alog P
0.782
Chi 0
8.26758
Chi 1
5.23638
Chi 2
4.41738
Pmi X
32.5121
Energy
2.77
Sc 3 C
3
Sc 3 P
16
Smiles
C1([H])([H])[C@@]([H])(C(OC([H])([H])[H])=O)C([H])([H])N(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
3.42564
Chi V 0
7.16948
Chi V 1
4.00133
Chi V 2
3.12455
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.5
N Count
1
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
42.984
Chi 3 Ch
0
Dipole X
1.89435
Dipole Y
-1.91434
Dipole Z
0.01988
Iac Mean
1.44646
Is Chiral
0
Tcm Name
大腹皮
Admet Bbb
-0.38
Chi V 3 C
0.41605
Chi V 3 P
2.15899
Es Sum D O
11.063
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
0
Iac Total
37.6081
Jurs Rasa
0.79284
Jurs Rncg
0.32412
Jurs Rncs
5.27869
Jurs Rpcg
0.70068
Jurs Rpcs
5.07702
Jurs Rpsa
0.20715
Jurs Sasa
314.989
Jurs Tasa
249.738
Jurs Tpsa
65.2508
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
46.3227
Shadow Xz
29.4249
Shadow Yz
21.5419
Shadow Nu
2.34346
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/大腹皮/Structure/methyl N-methylpiperidine-3-carboxylate.mol2
Chi V 3 Ch
0
Dipole Mag
2.69326
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
4.672
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.68442
Kappa 2 Am
3.83147
Kappa 3 Am
2.27305
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
0
Es Sum Dss C
-0.059
Es Sum S Ch3
3.492
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.171
Jurs Dpsa 1
-110.175
Jurs Dpsa 3
25.5919
Jurs Fnsa 1
0.67488
Jurs Fnsa 2
-0.66442
Jurs Fnsa 3
-0.06321
Jurs Fpsa 1
0.32511
Jurs Fpsa 2
0.12293
Jurs Fpsa 3
0.01804
Jurs Pnsa 1
212.582
Jurs Pnsa 2
-209.285
Jurs Pnsa 3
-19.9082
Jurs Ppsa 1
102.407
Jurs Ppsa 3
5.68366
Jurs Wnsa 1
66.9609
Jurs Wnsa 2
-65.9224
Jurs Wnsa 3
-6.27088
Jurs Wpsa 1
32.2571
Jurs Wpsa 3
1.79029
Num Pi Bonds
0
Tcm Name En
Areca Peel
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
4.049
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.109
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
0.782
Admet Ext Ppb
-2.48821
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
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 Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.70341
Shadow Xyfrac
0.6712
Shadow Xzfrac
0.72303
Shadow Yzfrac
0.73148
Strain Energy
2.7
Es Count Ss Ch2
4
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
157.11
Molecular Sasa
341.998
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.76581
Shadow Ylength
7.06695
Shadow Zlength
4.16724
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Molecular Savol
294.154
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82749
Admet Solubility
-1.447
Minimized Energy
0.07
Molecular Weight
157.110
Molecular Volume
142.34
Molecular Weight
157.21
Num Macro Chains
0
Molecular Formula
C8H15NO2
Molecular Formula
C8H15NO2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.595
Admet Ext Hepatotoxic
-7.6178
Admet Unknown Alog P98
0
Molecular Surface Area
188.86
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
10.5891
Fda Maximum Daily Dose (Fdamdd)
0.085
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2463
Admet Ext Ppb Applicability#Mdpvalue
0.694998
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
9.24583
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000169
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.337906
Quantitative Estimate Of Drug Likeness（Qed）
0.519