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Herb: 9Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16121
- Core Entity Id
- 21088
- Source Entity Count
- 1
- Preferred Name
- D-alpha-pipecoline
- Name En
- Pubchem Id
- 7974
- Smiles Canonical
- CC1CCCCN1
- Molecular Formula
- C6H13N
- Molecular Weight
- 99.1770
- Inchikey
- NNWUEBIEOFQMSS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
- Isomeric Smiles
- CC1CCCCN1
- Cas Id
- Ob Score
- Mol Logp
- 1.1484
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4800
- Polar Surface Area
- 12.0300
- Molecular Volume
- 99.1200
- Alogp
- 1.0780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Alpha-Pipecoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-alpha-Pipecoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-alpha-pipecoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-alpha-pipecoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
d-alpha-pipecoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
109-05-7
Role
alias
Source
HERB_v2
Preferred
No
Name
109-05-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLPIPERIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-piperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pipecoline
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pipecoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPECOLINE, ALPHA
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPECOLINE, ALPHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pipicoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pipicoline
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Methylpiperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Methylpiperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Pipecolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pipecolin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Pipecoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pipecoline
Role
alias
Source
HERB_v2
Preferred
No
Name
d-α-pipecoline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
109-05-72-METHYLPIPERIDINE2-Methyl-piperidine2-PipecolinePIPECOLINE, ALPHAPiperidine, 2-methyl-Pipicolinealpha-Methylpiperidinealpha-Pipecolinalpha-Pipecolined-α-pipecoline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022596
Tcmid
1741231817
Sym Map
SMIT19439
Tcm Id
22207
Pub Chem
7974
Tcmbank
TCMBANKIN050307
Etcm Ingredient
D-alpha-Pipecoline
Itcmdb Generated
ITX-INGREDIENT-F584ADF33D9D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.84237
Jx
2.08022
Jy
2.1352
Bic
0.65626
Cic
0.96498
Phi
1.6872
Sic
0.65626
Log D
-0.079
Sc 0
7
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
1.078
Chi 0
5.11288
Chi 1
3.39384
Chi 2
2.74318
In Ch I
InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
Mol Wt
99.177
Pmi X
13.6753
Energy
-0.08
Sc 3 C
1
Sc 3 P
8
Smiles
CC1CCCCN1
Zagreb
30
Chi 3 C
0.28867
Chi 3 P
1.89384
Chi V 0
4.90577
Chi V 1
3.12782
Chi V 2
2.35095
Kappa 1
5.14285
Kappa 2
2.34375
Kappa 3
1.5
Mol Log P
1.1484
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
31.252
Chi 3 Ch
0
Dipole X
-0.03441
Dipole Y
0.01837
Dipole Z
-0.01288
Iac Mean
1.14115
In Ch Ikey
NNWUEBIEOFQMSS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.023
Chi V 3 C
0.20412
Chi V 3 P
1.55671
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
22.8231
Jurs Rasa
0.91012
Jurs Rncg
0.63132
Jurs Rncs
13.8083
Jurs Rpcg
1
Jurs Rpcs
12.0763
Jurs Rpsa
0.08987
Jurs Sasa
243.351
Jurs Tasa
221.48
Jurs Tpsa
21.8718
Num Atoms
7
Num Bonds
7
Num Rings
1
Shadow Xy
30.7557
Shadow Xz
22.8505
Shadow Yz
18.154
Shadow Nu
1.89979
V Adj Equ
42.2929
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/6914.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.04107
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.10367
Kappa 2 Am
2.3141
Kappa 3 Am
1.47506
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
2.249
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.381
Es Sum Sss N
0
Jurs Dpsa 1
-219.199
Jurs Dpsa 3
14.9024
Jurs Fnsa 1
0.95037
Jurs Fnsa 2
-0.47295
Jurs Fnsa 3
-0.06105
Jurs Fpsa 1
0.04962
Jurs Fpsa 2
0.00019
Jurs Fpsa 3
0.00019
Jurs Pnsa 1
231.275
Jurs Pnsa 2
-115.092
Jurs Pnsa 3
-14.8544
Jurs Ppsa 1
12.0763
Jurs Ppsa 3
0.04795
Jurs Wnsa 1
56.2811
Jurs Wnsa 2
-28.0078
Jurs Wnsa 3
-3.61484
Jurs Wpsa 1
2.93878
Jurs Wpsa 3
0.01167
Num Pi Bonds
0
Admet Psa 2 D
12.81
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.416
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.785
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.078
Admet Ext Ppb
-5.33075
Drug Likeness
0.48
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
0
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
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
7
Rad Of Gyration
1.01956
Shadow Xyfrac
0.67094
Shadow Xzfrac
0.73015
Shadow Yzfrac
0.75238
Strain Energy
0.39
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
99.1048
Molecular Sasa
285.529
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.71069
Shadow Ylength
5.94494
Shadow Zlength
4.05868
Admet Bbb Level
2
Isomeric Smiles
CC1CCCCN1
Molecular Savol
243.831
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.231124
Admet Solubility
-1.365
Canonical Smiles
CC1CCCCN1
Herb Alias Names
2-METHYLPIPERIDINE109-05-72-PipecolinePiperidine, 2-methyl-Pipicolinealpha-Pipecolinealpha-Pipecolin2-Methyl-piperidinePIPECOLINE, ALPHAalpha-Methylpiperidine
Minimized Energy
-0.47
Molecular Weight
99.100
Molecular Volume
99.12
Molecular Weight
99.17 g/mol
Num Macro Chains
0
Molecular Formula
C6H13N
Molecular Formula
C6H13N
Molecular Formula
C6H13N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
31.7386
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.193
Admet Ext Hepatotoxic
-3.96965
Admet Unknown Alog P98
0
Molecular Surface Area
122.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.03
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
9.56442
Fda Maximum Daily Dose (Fdamdd)
0.202
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0314
Admet Ext Ppb Applicability#Mdpvalue
0.972207
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
6.64152
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.111697
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99918
Quantitative Estimate Of Drug Likeness（Qed）
0.480