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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29283
- Core Entity Id
- 35734
- Source Entity Count
- 1
- Preferred Name
- Pegaline
- Name En
- Pubchem Id
- 11389456
- Smiles Canonical
- O=C(O)[C@H]1C[C@@H](O)CCN1
- Molecular Formula
- C6H11NO3
- Molecular Weight
- 145.1580
- Inchikey
- KRHNXNZBLHHEIU-CRCLSJGQSA-N
- Inchi
- InChI=1S/C6H11NO3/c8-4-1-2-7-5(3-4)6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m0/s1
- Isomeric Smiles
- C1CN[C@H](C[C@H]1O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8161
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4510
- Polar Surface Area
- 69.5600
- Molecular Volume
- 116.6100
- Alogp
- -3.8710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pegaline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pegaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pegaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pegaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pegaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pegaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
骆驼蓬;四季青
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO TUO PENG;SI JI QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common PeganumPurpleflower Holly
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,4S)-4-hydroxypiperidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4S)-4-hydroxypiperidine-2-carboxylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,4S)-4-hydroxypiperidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
126641-65-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
126641-65-4
Role
alias
Source
HERB_v2
Preferred
No
Name
126641-65-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1622-20-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
175671-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
175671-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-rel- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Piperidinecarboxylicacid,4-hydroxy-,(2R,4S)-rel-(9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Piperidinecarboxylicacid,4-hydroxy-,(2R,4S)-rel-(9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-piperidinecarboxylic acid,4-hydroxy-,(2r,4s)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4beta-Hydroxypiperidine-2beta-carboxylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
8222AA
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-53250
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-49448
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015855482
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-69062
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8212603
Role
alias
Source
SymMap_v2
Preferred
No
Name
BG00901966
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL504184
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504184
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL504184
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0H1069
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH950445
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-01286
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-307661
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD11110198
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD11110198
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-004-768-779
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem20831
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2184831
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2184831
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2184831
Role
alias
Source
itcmdb_public
Preferred
No
Name
TC-010689
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-TI2Y2V33CQ component KRHNXNZBLHHEIU-CRCLSJGQSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5134241
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-4-Hydroxypiperidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-Hydroxypiperidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-hydroxypipecolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-hydroxypipecolic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-4-hydroxypipecolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
骆驼蓬;四季青LUO TUO PENG;SI JI QINGCommon PeganumPurpleflower Holly(2R,4S)-4-hydroxypiperidine-2-carboxylic acid126641-65-41622-20-4175671-49-52-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)- (9CI)2-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-rel- (9CI)2-Piperidinecarboxylicacid,4-hydroxy-,(2R,4S)-rel-(9CI)2-piperidinecarboxylic acid,4-hydroxy-,(2r,4s)-4beta-Hydroxypiperidine-2beta-carboxylic acid8222AAAJ-53250AK-49448AKOS015855482ANW-69062AX8212603BG00901966CHEMBL504184CTK0H1069FCH950445KB-01286KB-307661MFCD11110198MolPort-004-768-779PubChem20831SCHEMBL2184831TC-010689UNII-TI2Y2V33CQ component KRHNXNZBLHHEIU-CRCLSJGQSA-NZINC5134241cis-4-Hydroxypiperidine-2-carboxylic acidcis-4-hydroxypipecolic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039051
Tcmid
16755
Sym Map
SMIT17117
Pub Chem
11389456
Tcmbank
TCMBANKIN056891
Etcm Ingredient
Pegaline
Itcmdb Generated
ITX-INGREDIENT-5E7FBD16E020ITX-INGREDIENT-D99C64AAC09A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.28086
Jy
2.42741
Bic
0.90243
Cic
0.19999
Phi
2.36865
Sic
0.93979
Log D
-3.814
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
-3.871
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.27587
In Ch I
InChI=1S/C6H11NO3/c8-4-1-2-7-5(3-4)6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m0/s1
Mol Wt
145.158
Pmi X
30.3545
Energy
3.11
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(C(O[H])=O)N([H])C1([H])[H]
Zagreb
46
Chi 3 C
0.78867
Chi 3 P
2.91976
Chi V 0
5.57869
Chi V 1
3.34157
Chi V 2
2.52314
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
-0.8161
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.826
Chi 3 Ch
0
Dipole X
-2.26409
Dipole Y
0.48483
Dipole Z
0.9645
Iac Mean
1.61525
In Ch Ikey
KRHNXNZBLHHEIU-CRCLSJGQSA-N
Is Chiral
0
Suppress
0
Tcm Name
骆驼蓬;四季青
Admet Bbb
-1.65
Chi V 3 C
0.28386
Chi V 3 P
1.67417
Es Sum D O
10.326
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
2
Iac Total
33.9203
Jurs Rasa
0.40721
Jurs Rncg
0.29965
Jurs Rncs
14.4482
Jurs Rpcg
0.64235
Jurs Rpcs
5.27492
Jurs Rpsa
0.59278
Jurs Sasa
282.323
Jurs Tasa
114.966
Jurs Tpsa
167.357
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
39.8452
Shadow Xz
26.0234
Shadow Yz
19.4577
Shadow Nu
2.13487
Tcm Name2
LUO TUO PENG;SI JI QING
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/6666.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.50826
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
17.507
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.65471
Kappa 2 Am
3.09437
Kappa 3 Am
2.03355
Num Hdonors
3
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
-0.877
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.789
Es Sum Sss N
0
Jurs Dpsa 1
-217.594
Jurs Dpsa 3
56.9107
Jurs Fnsa 1
0.88536
Jurs Fnsa 2
-1.16111
Jurs Fnsa 3
-0.18721
Jurs Fpsa 1
0.11463
Jurs Fpsa 2
0.04917
Jurs Fpsa 3
0.01437
Jurs Pnsa 1
249.959
Jurs Pnsa 2
-327.805
Jurs Pnsa 3
-52.8517
Jurs Ppsa 1
32.3645
Jurs Ppsa 3
4.05895
Jurs Wnsa 1
70.569
Jurs Wnsa 2
-92.547
Jurs Wnsa 3
-14.9213
Jurs Wpsa 1
9.13724
Jurs Wpsa 3
1.14593
Num Pi Bonds
0
Tcm Name En
Common PeganumPurpleflower Holly
Admet Psa 2 D
71.741
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.58
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.995
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.167
Admet Ext Ppb
-6.85373
Drug Likeness
0.451
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.58742
Shadow Xyfrac
0.67843
Shadow Xzfrac
0.71534
Shadow Yzfrac
0.70728
Strain Energy
2.52
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
145.074
Molecular Sasa
306.27
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.81272
Shadow Ylength
6.66437
Shadow Zlength
4.12798
Admet Bbb Level
3
Isomeric Smiles
C1CN[C@H](C[C@H]1O)C(=O)O
Molecular Savol
266.318
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.84255
Admet Solubility
0.871
Canonical Smiles
C1CNC(CC1O)C(=O)O
Herb Alias Names
(2R,4S)-4-hydroxypiperidine-2-carboxylic acid175671-49-5126641-65-42-Piperidinecarboxylic acid, 4-hydroxy-, (2R,4S)-2-Piperidinecarboxylicacid,4-hydroxy-,(2R,4S)-rel-(9CI)cis-4-Hydroxypiperidine-2-carboxylic acidcis-4-hydroxypipecolic acidCHEMBL504184SCHEMBL2184831MFCD11110198
Minimized Energy
0.59
Molecular Weight
650.400
Molecular Volume
116.61
Molecular Weight
145.156
Num Macro Chains
0
Molecular Formula
C36H58O10
Molecular Formula
C6H11NO3
Molecular Formula
C6H11NO3
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
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
129.581
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.147
Admet Ext Hepatotoxic
-7.73504
Admet Unknown Alog P98
0
Molecular Surface Area
148.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.423
Admet Ext Ppb Applicability#Md
10.5608
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6897
Admet Ext Ppb Applicability#Mdpvalue
0.708106
Molecular Fractional Polar Surface Area
0.468
Admet Ext Hepatotoxic Applicability#Md
7.29026
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00063
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985974
Quantitative Estimate Of Drug Likeness（Qed）
0.177