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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26489
- Core Entity Id
- 32631
- Source Entity Count
- 1
- Preferred Name
- Mimosine-o-beta-d-glucoside
- Name En
- Pubchem Id
- 5319840
- Smiles Canonical
- N[C@@H](Cn1ccc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)C(=O)O
- Molecular Formula
- C14H20N2O9
- Molecular Weight
- 360.3190
- Inchikey
- YPZZVPSBAOOJGU-SNXQMOOZSA-N
- Inchi
- InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1
- Isomeric Smiles
- C1=CN(C=C(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -3.5611
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2960
- Polar Surface Area
- 183.0100
- Molecular Volume
- 267.8800
- Alogp
- -6.2740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mimosine-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mimosine-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mimosine-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mimosine-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
含羞草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN XIU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sensitiveplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
含羞草HAN XIU CAOSensitiveplant
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035557
Npass
NPC138065
Tcmid
148613169740169
Pub Chem
5319840
Tcmbank
TCMBANKIN023792
Etcm Ingredient
Mimosine-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-51F9A07F3B50ITX-INGREDIENT-DDBD34799376
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.89366
Jx
1.96767
Jy
2.13528
Bic
0.7935
Cic
0.75019
Phi
6.37276
Sic
0.83845
Log D
-6.243
Sc 0
25
Sc 1
26
Sc 2
37
Alog P
-6.274
Chi 0
18.7233
Chi 1
11.7393
Chi 2
10.8506
In Ch I
InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1
Mol Wt
360.3190000000001
Pmi X
169.19
Energy
18.98
Sc 3 C
10
Sc 3 P
47
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC2=C([H])N(C([H])([H])[C@]([H])(N([H])[H])C(O[H])=O)C([H])=C([H])C2=O)[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
126
Chi 3 C
2.08621
Chi 3 P
9.19546
Chi V 0
13.004
Chi V 1
7.39905
Chi V 2
5.62999
Kappa 1
21.3018
Kappa 2
9.27392
Kappa 3
5.25848
Mol Log P
-3.561099999999996
Sc 3 Ch
0
Alog P Mr
75.334
Chi 3 Ch
0
Dipole X
-4.1749
Dipole Y
-3.06355
Dipole Z
-0.83268
Iac Mean
1.70805
In Ch Ikey
YPZZVPSBAOOJGU-SNXQMOOZSA-N
Is Chiral
0
Tcm Name
含羞草
Chi V 3 C
0.80379
Chi V 3 P
3.75959
Es Sum D O
22.675
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
4
Hbd Count
5
Iac Total
76.8625
Jurs Rasa
0.35102
Jurs Rncg
0.10726
Jurs Rncs
4.06862
Jurs Rpcg
0.18265
Jurs Rpcs
1.54408
Jurs Rpsa
0.64897
Jurs Sasa
525.677
Jurs Tasa
184.526
Jurs Tpsa
341.151
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
93.5394
Shadow Xz
53.7914
Shadow Yz
32.1849
Shadow Nu
3.2568
Tcm Name2
HAN XIU CAO
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/5935.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.24484
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
47.276
Es Sum Ss O
10.405
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6224
Kappa 2 Am
8.11922
Kappa 3 Am
4.47816
Num Hdonors
6
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
3.589
Es Sum Dss C
-2.101
Es Sum S Ch3
0
Es Sum S Nh2
5.42
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.305
Jurs Dpsa 1
-249.371
Jurs Dpsa 3
127.595
Jurs Fnsa 1
0.73719
Jurs Fnsa 2
-2.70464
Jurs Fnsa 3
-0.21587
Jurs Fpsa 1
0.2628
Jurs Fpsa 2
0.39794
Jurs Fpsa 3
0.02685
Jurs Pnsa 1
387.524
Jurs Pnsa 2
-1421.76
Jurs Pnsa 3
-113.477
Jurs Ppsa 1
138.153
Jurs Ppsa 3
14.1188
Jurs Wnsa 1
203.712
Jurs Wnsa 2
-747.389
Jurs Wnsa 3
-59.652
Jurs Wpsa 1
72.6238
Jurs Wpsa 3
7.42194
Num Pi Bonds
0
Tcm Name En
Sensitiveplant
Admet Psa 2 D
186.431
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.78
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.793
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
-3.795
Admet Ext Ppb
-21.7365
Drug Likeness
0.296
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
3.54265
Shadow Xyfrac
0.64175
Shadow Xzfrac
0.698
Shadow Yzfrac
0.71914
Strain Energy
9.48
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.117
Molecular Sasa
519.577
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8425
Shadow Ylength
9.20027
Shadow Zlength
4.86444
Admet Bbb Level
4
Isomeric Smiles
C1=CN(C=C(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(C(=O)O)N
Molecular Savol
455.903
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.2325
Admet Solubility
0.179
Canonical Smiles
C1=CN(C=C(C1=O)OC2C(C(C(C(O2)CO)O)O)O)CC(C(=O)O)N
Minimized Energy
9.5
Molecular Weight
360.120
Molecular Volume
267.88
Molecular Weight
360.317
Num Macro Chains
0
Molecular Formula
C14H20N2O9
Molecular Formula
C14H20N2O9
Molecular Formula
C14H20N2O9
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
307.556
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.788
Admet Ext Hepatotoxic
-9.66995
Admet Unknown Alog P98
0
Molecular Surface Area
346.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
183.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.591
Admet Ext Ppb Applicability#Md
14.934
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6945
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.528
Admet Ext Hepatotoxic Applicability#Md
10.3972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035182
Quantitative Estimate Of Drug Likeness（Qed）
0.296