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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6209
- Core Entity Id
- 10083
- Source Entity Count
- 1
- Preferred Name
- 4-methylene-dl-proline
- Name En
- Pubchem Id
- 152301
- Smiles Canonical
- C=C1CN[C@H](C(=O)O)C1
- Molecular Formula
- C6H9NO2
- Molecular Weight
- 127.1430
- Inchikey
- PEYQZZMUNYLHII-YFKPBYRVSA-N
- Inchi
- InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9)/t5-/m0/s1
- Isomeric Smiles
- C=C1C[C@H](NC1)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0109
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4870
- Polar Surface Area
- 49.3300
- Molecular Volume
- 106.6700
- Alogp
- -2.6520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methylene-DL-proline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Methylene-DL-proline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Methylene-Dl-Proline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-methylene-dl-proline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methylene-dl-proline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
枇杷核
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PI PA HE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Loquat Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-4-methylidenepyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-methylidenepyrrolidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
20309-87-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20309-87-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylene-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylene-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylenprolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylenprolin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylideneproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylideneproline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylene-dl-proline
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006354615
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006354615
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1193438
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1193438
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80942454
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80942454
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Proline, 4-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Proline, 4-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2011683
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2011683
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枇杷核PI PA HELoquat Seed(2S)-4-methylidenepyrrolidine-2-carboxylic acid20309-87-94-Methylene-L-proline4-Methylenprolin4-MethylideneprolineAKOS006354615CHEMBL1193438DTXSID80942454L-Proline, 4-methylene-SCHEMBL2011683
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010696
Tcmid
14383
Sym Map
SMIT16611
Pub Chem
152301
Tcmbank
TCMBANKIN052851TCMBANKIN058013
Etcm Ingredient
4-Methylene-DL-proline
Itcmdb Generated
ITX-INGREDIENT-7815C3F50C86ITX-INGREDIENT-B739684BDD55ITX-INGREDIENT-C6328516DD60
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.38255
Jy
2.51148
Bic
0.85207
Cic
0.22222
Phi
1.63972
Sic
0.92989
Log D
-2.65
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-2.652
Chi 0
6.85337
Chi 1
4.19837
Chi 2
3.92232
In Ch I
InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9)/t5-/m0/s1
Mol Wt
127.143
Pmi X
18.1284
Energy
14.95
Sc 3 C
3
Sc 3 P
13
Smiles
C1([H])([H])C(=C([H])[H])C([H])([H])N([H])[C@]1([H])C(O[H])=OC=C1CC(NC1)C(=O)O
Zagreb
42
Chi 3 C
0.78867
Chi 3 P
2.67818
Chi V 0
5.05413
Chi V 1
2.82754
Chi V 2
2.22584
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.70414
Mol Log P
-0.01090000000000019
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.815
Chi 3 Ch
0
Dipole X
0.88449
Dipole Y
-0.84897
Dipole Z
-0.53005
Iac Mean
1.61219
In Ch Ikey
PEYQZZMUNYLHII-YFKPBYRVSA-N
Is Chiral
0
Suppress
0
Tcm Name
枇杷核
Admet Bbb
-0.944
Chi V 3 C
0.33154
Chi V 3 P
1.38935
Es Sum D O
10.243
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
1
Hbd Count
1
Iac Total
29.0195
Jurs Rasa
0.53581
Jurs Rncg
0.31102
Jurs Rncs
15.3293
Jurs Rpcg
0.70616
Jurs Rpcs
6.14006
Jurs Rpsa
0.46418
Jurs Sasa
272.259
Jurs Tasa
145.882
Jurs Tpsa
126.378
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.1865
Shadow Xz
25.6141
Shadow Yz
16.2405
Shadow Nu
2.31409
Tcm Name2
PI PA HE
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/5647.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.33567
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
8.427
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.45004
Kappa 2 Am
2.28797
Kappa 3 Am
1.36972
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.66
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.19
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.806
Es Sum Sss N
0
Jurs Dpsa 1
-154.395
Jurs Dpsa 3
45.9869
Jurs Fnsa 1
0.78354
Jurs Fnsa 2
-0.83262
Jurs Fnsa 3
-0.15396
Jurs Fpsa 1
0.21645
Jurs Fpsa 2
0.08453
Jurs Fpsa 3
0.01495
Jurs Pnsa 1
213.327
Jurs Pnsa 2
-226.688
Jurs Pnsa 3
-41.9157
Jurs Ppsa 1
58.9324
Jurs Ppsa 3
4.07129
Jurs Wnsa 1
58.0803
Jurs Wnsa 2
-61.7178
Jurs Wnsa 3
-11.4119
Jurs Wpsa 1
16.0449
Jurs Wpsa 3
1.10844
Num Pi Bonds
0
Tcm Name En
Loquat Seed
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
1.228
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.392
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
0.052
Admet Ext Ppb
-6.56811
Drug Likeness
0.487
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
9
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.53764
Shadow Xyfrac
0.71407
Shadow Xzfrac
0.73555
Shadow Yzfrac
0.72166
Strain Energy
2.81
Es Count Ss Ch2
2
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
127.063
Molecular Sasa
286.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.97681
Shadow Ylength
5.80123
Shadow Zlength
3.87919
Admet Bbb Level
3
Isomeric Smiles
C=C1C[C@H](NC1)C(=O)O
Molecular Savol
250.278
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.10765
Admet Solubility
-0.343
Canonical Smiles
C=C1CC(NC1)C(=O)O
Herb Alias Names
4-Methylene-L-proline20309-87-9(2S)-4-methylidenepyrrolidine-2-carboxylic acidL-Proline, 4-methylene-4-Methylenprolin4-MethylideneprolineSCHEMBL2011683CHEMBL1193438DTXSID80942454AKOS006354615
Minimized Energy
12.14
Molecular Weight
127.060
Molecular Volume
106.67
Molecular Weight
127.14127.141
Num Macro Chains
0
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
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
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.418
Admet Ext Hepatotoxic
-6.38673
Admet Unknown Alog P98
0
Molecular Surface Area
135.37
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
0.328
Admet Ext Ppb Applicability#Md
10.3411
Fda Maximum Daily Dose (Fdamdd)
0.092
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9325
Admet Ext Ppb Applicability#Mdpvalue
0.800453
Molecular Fractional Polar Surface Area
0.364
Admet Ext Hepatotoxic Applicability#Md
9.21035
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000031
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.354306
Quantitative Estimate Of Drug Likeness（Qed）
0.487