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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10401
- Core Entity Id
- 14722
- Source Entity Count
- 1
- Preferred Name
- Alpha-(methylenecyclopropyl) glycine
- Name En
- Pubchem Id
- 4479247
- Smiles Canonical
- C=C1C[C@@H]1[C@H](N)C(=O)O
- Molecular Formula
- C6H9NO2
- Molecular Weight
- 127.1430
- Inchikey
- MPIZVHPMGFWKMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)
- Isomeric Smiles
- C=C1CC1C(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.0256
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5120
- Polar Surface Area
- 63.3100
- Molecular Volume
- 109.0700
- Alogp
- -2.6340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-(methylenecyclopropyl) glycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-(methylenecyclopropyl) glycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-(Methylenecyclopropyl) glycine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-(methylenecyclopropyl)glycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荔枝核
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI ZHI HE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(Methylencyclopropyl)-glycin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Methylencyclopropyl)-glycin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-2-(2-methylenecyclopropyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-2-(2-methylenecyclopropyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-2-(2-methylidenecyclopropyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-2-(2-methylidenecyclopropyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NAMB5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NAMB5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165857
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165857
Role
alias
Source
itcmdb_public
Preferred
No
Name
CPD-9757
Role
alias
Source
itcmdb_public
Preferred
No
Name
CPD-9757
Role
alias
Source
HERB_v2
Preferred
No
Name
MCPG
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCPG
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1062833
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1062833
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN1062833
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN1062833
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Amino-2-methylenecyclopropaneacetic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Amino-2-methylenecyclopropaneacetic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Α-(Methylenecyclopropyl) Glycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-(Methylenecyclopropyl) glycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lychee Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
α-(methylenecyclopropyl)glycine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
alpha-(methylenecyclopropyl)glycine荔枝核LI ZHI HE2-(Methylencyclopropyl)-glycin2-amino-2-(2-methylenecyclopropyl)acetic acid2-amino-2-(2-methylidenecyclopropyl)acetic acidAC1NAMB5CHEBI:165857CPD-9757MCPGSCHEMBL1062833SureCN1062833a-Amino-2-methylenecyclopropaneacetic Acid5.理气药(22-22)qi-regulating medicinalΑ-(Methylenecyclopropyl) GlycineLychee Seedα-(methylenecyclopropyl)glycine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015604
Npass
NPC48965
Tcmid
1435131604
Sym Map
SMIT16606
Pub Chem
4479247
Tcmbank
TCMBANKIN030307TCMBANKIN041658
Etcm Ingredient
alpha-(Methylenecyclopropyl) glycine
Itcmdb Generated
ITX-INGREDIENT-12ABC1735493ITX-INGREDIENT-BA6A798014FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.36706
Jy
2.47031
Bic
0.85207
Cic
0.22222
Phi
1.38454
Sic
0.92989
Log D
-2.172
Sc 0
9
Sc 1
9
Sc 2
13
Type
Other ingredients
Alog P
-2.634
Chi 0
7.0165
Chi 1
4.12589
Chi 2
3.97997
In Ch I
InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)
Mol Wt
127.143
Pmi X
20.8828
Energy
104.83
Sc 3 C
4
Sc 3 P
13
Smiles
C([H])([H])=C(C1([H])[H])[C@]1([C@@](C(O[H])=O)(N([H])[H])[H])[H]
Zagreb
44
37 Flag
37
Chi 3 C
0.89756
Chi 3 P
2.66293
Chi V 0
5.00172
Chi V 1
2.7871
Chi V 2
2.33288
C Count
6
Kappa 1
7.11111
Kappa 2
2.31952
Kappa 3
1.70414
Mol Log P
-0.02560000000000001
N Count
1
O Count
2
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
26.473
Chi 3 Ch
0.2357
Dipole X
-1.20944
Dipole Y
0.26537
Dipole Z
0.60581
Iac Mean
1.61219
In Ch Ikey
MPIZVHPMGFWKMJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
荔枝核
Admet Bbb
-1.225
Chi V 3 C
0.41111
Chi V 3 P
1.36087
Es Sum D O
10.16
Es Sum T N
0
E Adj Equ
73.3416
E Adj Mag
122.211
Hba Count
1
Hbd Count
1
Iac Total
29.0195
Jurs Rasa
0.50053
Jurs Rncg
0.29819
Jurs Rncs
14.3777
Jurs Rpcg
0.7222
Jurs Rpcs
5.40734
Jurs Rpsa
0.49946
Jurs Sasa
279.39
Jurs Tasa
139.844
Jurs Tpsa
139.546
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.7557
Shadow Xz
28.4522
Shadow Yz
20.053
Shadow Nu
2.17064
Tcm Name2
LI ZHI HE
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/5.理气药(22-22)/荔枝核/structure/alpha-(methylenecyclopropyl)glycine.mol2
Reference
6, 658
Chi V 3 Ch
0.20412
Dipole Mag
1.37846
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
8.344
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.45004
Kappa 2 Am
1.9319
Kappa 3 Am
1.36972
Num Hdonors
2
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
0
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
3.608
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.031
Es Sum S Ch3
0
Es Sum S Nh2
5.251
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.389
Jurs Dpsa 3
51.8278
Jurs Fnsa 1
0.89799
Jurs Fnsa 2
-0.99527
Jurs Fnsa 3
-0.17424
Jurs Fpsa 1
0.102
Jurs Fpsa 2
0.03896
Jurs Fpsa 3
0.01126
Jurs Pnsa 1
250.89
Jurs Pnsa 2
-278.067
Jurs Pnsa 3
-48.6803
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
3.14756
Jurs Wnsa 1
70.0959
Jurs Wnsa 2
-77.689
Jurs Wnsa 3
-13.6008
Jurs Wpsa 1
7.96262
Jurs Wpsa 3
0.87939
Num Pi Bonds
0
Tcm Name En
LI ZHI HE
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
64.656
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
0.785
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.681
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
-0.155
Admet Ext Ppb
-8.23216
Drug Likeness
0.512
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
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
3
Organic Count
9
Rad Of Gyration
1.70854
Shadow Xyfrac
0.62604
Shadow Xzfrac
0.71276
Shadow Yzfrac
0.72176
Strain Energy
7.05
Es Count Ss Ch2
1
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
127.063
Molecular Sasa
274.245
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.30848
Shadow Ylength
6.47881
Shadow Zlength
4.28834
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
C=C1CC1C(C(=O)O)N
Molecular Savol
239.608
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.77597
Admet Solubility
-0.145
Canonical Smiles
C=C1CC1C(C(=O)O)N
Herb Alias Names
CPD-9757MCPG2-amino-2-(2-methylenecyclopropyl)acetic acida-Amino-2-methylenecyclopropaneacetic AcidAC1NAMB52-amino-2-(2-methylidenecyclopropyl)acetic acidSureCN10628332-(Methylencyclopropyl)-glycinSCHEMBL1062833CHEBI:165857
Minimized Energy
97.78
Molecular Weight
127.060
Molecular Volume
109.07
Molecular Weight
127.141
Num Macro Chains
0
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
Molecular Formula
C6H9NO2
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.574
Admet Ext Hepatotoxic
-7.4562
Admet Unknown Alog P98
0
Molecular Surface Area
134.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
63.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.479
Admet Ext Ppb Applicability#Md
10.6421
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3869
Admet Ext Ppb Applicability#Mdpvalue
0.669806
Molecular Fractional Polar Surface Area
0.468
Admet Ext Hepatotoxic Applicability#Md
9.13286
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00012
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.39118
Quantitative Estimate Of Drug Likeness（Qed）
0.512