Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31190
- Core Entity Id
- 37854
- Source Entity Count
- 1
- Preferred Name
- Pyrrolidine
- Name En
- Pubchem Id
- 31268
- Smiles Canonical
- C1CCNC1
- Molecular Formula
- C4H9N
- Molecular Weight
- 71.1230
- Inchikey
- RWRDLPDLKQPQOW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
- Isomeric Smiles
- C1CCNC1
- Cas Id
- Ob Score
- Mol Logp
- 0.3698
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4350
- Polar Surface Area
- 12.0300
- Molecular Volume
- 68.9400
- Alogp
- 0.2450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrrolidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyrrolidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyrrolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pyrrolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
123-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
123-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azacyclopentane
Role
alias
Source
HERB_v2
Preferred
No
Name
Azacyclopentane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azolidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azolidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylenimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylenimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Perhydropyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
Perhydropyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Prolamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro pyrrole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydropyrrole
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethylenimine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetramethylenimine
Role
alias
Source
itcmdb_public
Preferred
No
Name
鹤虱风; 胡萝卜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SHI FENG; HU LUO BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild Carrot; Carrot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
123-75-1AzacyclopentaneAzolidineButyleniminePerhydropyrroleProlamineTetrahydro pyrroleTetrahydropyrroleTetramethylenimine鹤虱风; 胡萝卜HE SHI FENG; HU LUO BOWild Carrot; Carrot
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041417
Npass
NPC232311
Tcmid
18261
Pub Chem
31268
Tcmbank
TCMBANKIN026844TCMBANKIN057049
Etcm Ingredient
Pyrrolidine
Itcmdb Generated
ITX-INGREDIENT-45F1B7552B81ITX-INGREDIENT-DBB41E1F5F82
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
2.02759
Jy
2.09936
Bic
0
Cic
2.32192
Phi
0.89177
Sic
0
Log D
-0.985
Sc 0
5
Sc 1
5
Sc 2
5
Alog P
0.245
Chi 0
3.53553
Chi 1
2.5
Chi 2
1.76776
In Ch I
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
Mol Wt
71.123
Pmi X
7.9483
Energy
11.54
Sc 3 C
0
Sc 3 P
5
Smiles
C1CCNC1
Zagreb
20
Chi 3 C
0
Chi 3 P
1.25
Chi V 0
3.32842
Chi V 1
2.2071
Chi V 2
1.4571
Kappa 1
3.2
Kappa 2
1.44
Kappa 3
0.63999
Mol Log P
0.3698
Sc 3 Ch
0
Alog P Mr
22.233
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
1.19811
In Ch Ikey
RWRDLPDLKQPQOW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鹤虱风; 胡萝卜
Chi V 3 C
0
Chi V 3 P
0.9571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
16.7736
Jurs Rasa
0.84031
Jurs Rncg
0.78215
Jurs Rncs
24.8054
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.15968
Jurs Sasa
198.609
Jurs Tasa
166.895
Jurs Tpsa
31.7141
Num Atoms
5
Num Bonds
5
Num Rings
1
Shadow Xy
22.1315
Shadow Xz
16.2222
Shadow Yz
16.772
Shadow Nu
1.4313
Tcm Name2
HE SHI FENG; HU LUO BO
V Adj Equ
24.2738
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/7175.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
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
3.16161
Kappa 2 Am
1.41031
Kappa 3 Am
0.61836
Num Hdonors
1
Num Chains
0
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.222
Es Sum Sss N
0
Jurs Dpsa 1
-198.609
Jurs Dpsa 3
13.6631
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.40472
Jurs Fnsa 3
-0.0688
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
198.609
Jurs Pnsa 2
-80.3801
Jurs Pnsa 3
-13.6631
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
39.4454
Jurs Wnsa 2
-15.9642
Jurs Wnsa 3
-2.71362
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Wild Carrot; Carrot
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
5.277
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
1
Num H Donors
1
Admet Alog P98
0.245
Admet Ext Ppb
-3.25322
Drug Likeness
0.435
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
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
1
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
5
Organic Count
5
Rad Of Gyration
0.7487
Shadow Xyfrac
0.69704
Shadow Xzfrac
0.73129
Shadow Yzfrac
0.72413
Strain Energy
0.66
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
71.0735
Molecular Sasa
245.662
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.51445
Shadow Ylength
5.75767
Shadow Zlength
4.02267
Admet Bbb Level
4
Isomeric Smiles
C1CCNC1
Molecular Savol
211.27
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.9881
Admet Solubility
-0.426
Canonical Smiles
C1CCNC1
Herb Alias Names
123-75-1TetrahydropyrroleTetrahydro pyrroleAzacyclopentaneAzolidineTetramethylenimineButyleniminePerhydropyrroleProlamine
Minimized Energy
10.88
Molecular Weight
71.070
Molecular Volume
68.94
Molecular Weight
71.12 g/mol
Num Macro Chains
0
Molecular Formula
C4H9N
Molecular Formula
C4H9N
Molecular Formula
C4H9N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
5
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
0
Num Meso Stereo Atoms
0
Molecular Solubility
-0.478
Admet Ext Hepatotoxic
-1.84262
Admet Unknown Alog P98
0
Molecular Surface Area
86.53
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
0.129
Admet Ext Ppb Applicability#Md
8.70773
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3651
Admet Ext Ppb Applicability#Mdpvalue
0.999179
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
6.54728
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.066783
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999501
Quantitative Estimate Of Drug Likeness（Qed）
0.435