Relationship Network
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30047
- Core Entity Id
- 36582
- Source Entity Count
- 1
- Preferred Name
- Pipecolic acid
- Name En
- Pubchem Id
- 849
- Smiles Canonical
- O=C(O)[C@@H]1CCCCN1
- Molecular Formula
- C6H11NO2
- Molecular Weight
- 129.1590
- Inchikey
- HXEACLLIILLPRG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
- Isomeric Smiles
- C1CCNC(C1)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2131
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5320
- Polar Surface Area
- 49.3300
- Molecular Volume
- 108.3800
- Alogp
- -2.3870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pipecolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pipecolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pipecolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipecolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pipecolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
王瓜子;酸角;蚕豆;白饭豆;扁豆;生姜;海韭菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG GUA ZI;SUAN JIAO;CAN DOU;BAI FAN DOU;BIAN DOU;SHENG JIANG;HAI JIU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snakegourd Seed;Tamarind Fruit;Broadbean;Kidney Bean;Hyacinth DoIichos Seed;Fresh Common Ginger;Shore Podgrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-PIPERIDINECARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PIPERIDINECARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
4043-87-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4043-87-2
Role
alias
Source
HERB_v2
Preferred
No
Name
535-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
535-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Pipecolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Pipecolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Pipecolinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Pipecolinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrobaikiane
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrobaikiane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pipecolinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pipecolinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
pipecolate
Role
alias
Source
HERB_v2
Preferred
No
Name
pipecolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
pipecolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
piperidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
piperidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
王瓜子;酸角;蚕豆;白饭豆;扁豆;生姜;海韭菜WANG GUA ZI;SUAN JIAO;CAN DOU;BAI FAN DOU;BIAN DOU;SHENG JIANG;HAI JIU CAIJapanese Snakegourd Seed;Tamarind Fruit;Broadbean;Kidney Bean;Hyacinth DoIichos Seed;Fresh Common Ginger;Shore Podgrass2-PIPERIDINECARBOXYLIC ACID4043-87-2535-75-1DL-Pipecolic acidDL-Pipecolinic acidDihydrobaikianePipecolinic acidpipecolatepiperidine-2-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040040
Tcmid
1741124752
Sym Map
SMIT02278SMIT02580
Tcm Id
171523679
Pub Chem
849
Tcmbank
TCMBANKIN027920TCMBANKIN054747
Etcm Ingredient
Pipecolic acid
Itcmdb Generated
ITX-INGREDIENT-562D4A1AF04BITX-INGREDIENT-FCD8C7315984
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.21711
Jy
2.34177
Bic
0.7283
Cic
0.75054
Phi
2.19012
Sic
0.76323
Log D
-2.379
Sc 0
9
Sc 1
9
Sc 2
11
Alog P
-2.387
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
Mol Wt
129.159
Pmi X
20.7476
Energy
2.7
Sc 3 C
2
Sc 3 P
12
Smiles
C1([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N1[H]C1CCNC(C1)C(=O)O
Zagreb
40
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
5.26123
Chi V 1
3.26688
Chi V 2
2.34072
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.2131000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.243
Chi 3 Ch
0
Dipole X
-1.27602
Dipole Y
0.20095
Dipole Z
-0.56469
Iac Mean
1.54375
In Ch Ikey
HXEACLLIILLPRG-UHFFFAOYSA-N
Is Chiral
0
Suppress
1
Tcm Name
王瓜子;酸角;蚕豆;白饭豆;扁豆;生姜;海韭菜
Admet Bbb
-0.862
Chi V 3 C
0.15476
Chi V 3 P
1.6084
Es Sum D O
10.291
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
30.875
Jurs Rasa
0.56041
Jurs Rncg
0.32286
Jurs Rncs
15.5673
Jurs Rpcg
0.74613
Jurs Rpcs
6.66778
Jurs Rpsa
0.43958
Jurs Sasa
270.222
Jurs Tasa
151.437
Jurs Tpsa
118.785
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.5753
Shadow Xz
24.179
Shadow Yz
17.9751
Shadow Nu
1.96902
Tcm Name2
WANG GUA ZI;SUAN JIAO;CAN DOU;BAI FAN DOU;BIAN DOU;SHENG JIANG;HAI JIU CAI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6913.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.40977
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
8.475
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.70641
Kappa 2 Am
2.93914
Kappa 3 Am
1.76562
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
0
Es Sum Dss C
-0.714
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.918
Es Sum Sss N
0
Jurs Dpsa 1
-230.612
Jurs Dpsa 3
40.7191
Jurs Fnsa 1
0.9267
Jurs Fnsa 2
-0.94865
Jurs Fnsa 3
-0.13781
Jurs Fpsa 1
0.07329
Jurs Fpsa 2
0.02705
Jurs Fpsa 3
0.01287
Jurs Pnsa 1
250.417
Jurs Pnsa 2
-256.344
Jurs Pnsa 3
-37.2391
Jurs Ppsa 1
19.8051
Jurs Ppsa 3
3.48003
Jurs Wnsa 1
67.6681
Jurs Wnsa 2
-69.2698
Jurs Wnsa 3
-10.0628
Jurs Wpsa 1
5.35178
Jurs Wpsa 3
0.94038
Num Pi Bonds
0
Tcm Name En
Japanese Snakegourd Seed;Tamarind Fruit;Broadbean;Kidney Bean;Hyacinth DoIichos Seed;Fresh Common Ginger;Shore Podgrass
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
3.805
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.28
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
0.318
Admet Ext Ppb
-6.84195
Drug Likeness
0.532
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
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
11
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.48338
Shadow Xyfrac
0.74634
Shadow Xzfrac
0.70847
Shadow Yzfrac
0.72222
Strain Energy
2.03
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
129.079
Molecular Sasa
301.043
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.19749
Shadow Ylength
5.97818
Shadow Zlength
4.16323
Admet Bbb Level
3
Isomeric Smiles
C1CCNC(C1)C(=O)O
Molecular Savol
261.05
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.4561
Admet Solubility
-0.527
Canonical Smiles
C1CCNC(C1)C(=O)O
Herb Alias Names
piperidine-2-carboxylic acidDL-Pipecolinic acid535-75-1Pipecolinic acid2-PIPERIDINECARBOXYLIC ACID4043-87-2DL-Pipecolic acidpipecolateDihydrobaikiane
Minimized Energy
0.67
Molecular Weight
129.080
Molecular Volume
108.38
Molecular Weight
129.157129.16 g/mol
Molecule Formula
C6H11NO2
Num Macro Chains
0
Molecular Formula
C6H11NO2
Molecular Formula
C6H11NO2
Molecular Formula
C6H11NO2
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
2278.0
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
-0.765
Admet Ext Hepatotoxic
-8.37887
Admet Unknown Alog P98
0
Molecular Surface Area
137.44
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
0.312
Admet Ext Ppb Applicability#Md
10.6888
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8625
Admet Ext Ppb Applicability#Mdpvalue
0.647016
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
6.29086
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003957
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999885
Quantitative Estimate Of Drug Likeness（Qed）
0.532