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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24463
- Core Entity Id
- 30380
- Source Entity Count
- 1
- Preferred Name
- Mimosine
- Name En
- Pubchem Id
- 3862
- Smiles Canonical
- N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
- Molecular Formula
- C8H10N2O4
- Molecular Weight
- 198.1780
- Inchikey
- WZNJWVWKTVETCG-YFKPBYRVSA-N
- Inchi
- InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
- Isomeric Smiles
- C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.0342
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5750
- Polar Surface Area
- 103.8500
- Molecular Volume
- 150.9100
- Alogp
- -4.3440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mimosine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Leuconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leuconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mimosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mimosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mimosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mimosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mimosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leuconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
银合欢; 含羞草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN HE HUAN; HAN XIU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hedge Acacia ; Sensitive Plant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Leucenol
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Leucenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(L)-MIMOSINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
410097-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
410097-45-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
500-44-7
Role
alias
Source
HERB_v2
Preferred
No
Name
500-44-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LO5B5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LO5B5
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032428253
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032428253
Role
alias
Source
TCMBank
Preferred
No
Name
BG01512220
Role
alias
Source
TCMBank
Preferred
No
Name
BG01512220
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-500-44-7
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-500-44-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1741949
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1741949
Role
alias
Source
TCMBank
Preferred
No
Name
L-Mimosine from Koa hoale seeds
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Mimosine from Koa hoale seeds
Role
alias
Source
HERB_v2
Preferred
No
Name
L-mimosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucaenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucaenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucaenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucaenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Leucenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-2886907026
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2886907026
Role
alias
Source
SymMap_v2
Preferred
No
Name
Mimosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mimosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mimosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mimosine
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-002-527-308
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-527-308
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00016470-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00016470-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016470-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016470-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00016470-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016470-03
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00142475-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142475-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL11895399
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11895399
Role
alias
Source
SymMap_v2
Preferred
No
Name
STOCK1N-54391
Role
alias
Source
SymMap_v2
Preferred
No
Name
STOCK1N-54391
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00131
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00131
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-X9W047UL80 component WZNJWVWKTVETCG-RXMQYKEDSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-X9W047UL80 component WZNJWVWKTVETCG-RXMQYKEDSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3860633
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC3860633
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Leuconine银合欢; 含羞草YIN HE HUAN; HAN XIU CAOHedge Acacia ; Sensitive Plant(+)-Leucenol(2R)-2-amino-3-(3-hydroxy-4-oxopyridin-1-yl)propanoic acid(L)-MIMOSINE410097-45-9500-44-7AC1LO5B5AKOS032428253BG01512220CAS-500-44-7CHEMBL1741949L-Mimosine from Koa hoale seedsL-mimosineLeucaenineLeucaenolLeucenineLeucenolMCULE-2886907026MimosinMolPort-002-527-308NCGC00016470-01NCGC00016470-02NCGC00016470-03NCGC00142475-01SCHEMBL11895399STOCK1N-54391TNP00131UNII-X9W047UL80 component WZNJWVWKTVETCG-RXMQYKEDSA-NZINC3860633
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033005HBIN035556
Npass
NPC44916
Tcmid
1486033027
Sym Map
SMIT16752
Pub Chem
3862440473
Tcmbank
TCMBANKIN013778TCMBANKIN056665TCMBANKIN058430
Etcm Ingredient
Mimosine
Itcmdb Generated
ITX-INGREDIENT-02A2EED330A5ITX-INGREDIENT-167280AF40D4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.47065
Jy
2.64351
Bic
0.84453
Cic
0.28571
Phi
3.12865
Sic
0.92495
Log D
-5.007
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
-4.344
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.09064
In Ch I
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Mol Wt
198.178
Pmi X
38.1068
Energy
14.07
Sc 3 C
5
Sc 3 P
21
Smiles
C1(O[H])=C([H])N(C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])C([H])=C([H])C1=OC1=CN(C=C(C1=O)O)CC(C(=O)O)N
Zagreb
66
Chi 3 C
1.24456
Chi 3 P
4.54996
Chi V 0
7.25199
Chi V 1
3.87902
Chi V 2
2.83585
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
Mol Log P
-1.0342
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.903
Chi 3 Ch
0
Dipole X
-0.0138
Dipole Y
0.05846
Dipole Z
-1.07696
Iac Mean
1.78415
In Ch Ikey
WZNJWVWKTVETCG-YFKPBYRVSA-N
Is Chiral
0
Suppress
0
Tcm Name
银合欢; 含羞草
Chi V 3 C
0.39944
Chi V 3 P
1.68265
Es Sum D O
21.172
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
2
Iac Total
42.8198
Jurs Rasa
0.32677
Jurs Rncg
0.19556
Jurs Rncs
9.38746
Jurs Rpcg
0.35829
Jurs Rpcs
3.11533
Jurs Rpsa
0.67322
Jurs Sasa
359.217
Jurs Tasa
117.382
Jurs Tpsa
241.835
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
54.5786
Shadow Xz
36.2154
Shadow Yz
20.0979
Shadow Nu
2.71661
Tcm Name2
YIN HE HUAN; HAN XIU CAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5934.mol2
Reference
6658 , 1521, 2544, 6
Chi V 3 Ch
0
Dipole Mag
1.07862
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
17.534
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.58
Kappa 2 Am
4.13999
Kappa 3 Am
2.75443
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.652
Es Sum Dss C
-2.071
Es Sum S Ch3
0
Es Sum S Nh2
5.256
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.342
Jurs Dpsa 1
-193.047
Jurs Dpsa 3
77.8279
Jurs Fnsa 1
0.7687
Jurs Fnsa 2
-1.40108
Jurs Fnsa 3
-0.19636
Jurs Fpsa 1
0.23129
Jurs Fpsa 2
0.17854
Jurs Fpsa 3
0.0203
Jurs Pnsa 1
276.132
Jurs Pnsa 2
-503.288
Jurs Pnsa 3
-70.5354
Jurs Ppsa 1
83.085
Jurs Ppsa 3
7.2925
Jurs Wnsa 1
99.191
Jurs Wnsa 2
-180.789
Jurs Wnsa 3
-25.3375
Jurs Wpsa 1
29.8455
Jurs Wpsa 3
2.61958
Num Pi Bonds
0
Tcm Name En
Hedge Acacia ; Sensitive Plant
Admet Psa 2 D
106.125
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
0.003
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.059
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
-1.865
Admet Ext Ppb
-11.6367
Drug Likeness
0.575
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
3
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.43036
Shadow Xyfrac
0.71186
Shadow Xzfrac
0.70801
Shadow Yzfrac
0.71212
Strain Energy
5.48
Es Count Ss Ch2
1
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
198.064
Molecular Sasa
355.329
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.788
Shadow Ylength
6.50406
Shadow Zlength
4.33923
Admet Bbb Level
4
Isomeric Smiles
C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N
Molecular Savol
314.896
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.59998
Admet Solubility
0.869
Canonical Smiles
C1=CN(C=C(C1=O)O)CC(C(=O)O)N
Herb Alias Names
L-mimosineMimosine500-44-7LeucenolLeucenineLeucaenineLeucaenolMimosin(L)-MIMOSINEL-Mimosine from Koa hoale seeds
Minimized Energy
8.59
Molecular Weight
198.060
Molecular Volume
150.91
Molecular Weight
198.176198.18 g/mol
Num Macro Chains
0
Molecular Formula
C8H10N2O4
Molecular Formula
C8H10N2O4
Molecular Formula
C8H10N2O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
188.989
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.786
Admet Ext Hepatotoxic
-6.0228
Admet Unknown Alog P98
0
Molecular Surface Area
202.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
103.85
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.531
Admet Ext Ppb Applicability#Md
11.4411
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6412
Admet Ext Ppb Applicability#Mdpvalue
0.272696
Molecular Fractional Polar Surface Area
0.513
Admet Ext Hepatotoxic Applicability#Md
7.80654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000064
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.929421
Quantitative Estimate Of Drug Likeness（Qed）
0.575