Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24260
- Core Entity Id
- 30152
- Source Entity Count
- 1
- Preferred Name
- L-beta-cyanolanine
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C4H6N2O2
- Molecular Weight
- 114.1030
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.5310
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 87.1100
- Molecular Volume
- 87.4600
- Alogp
- -3.5310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Beta-Cyanolanine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Beta-Cyanolanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-beta-Cyanolanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-beta-cyanolanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-beta-cyanolanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
l-beta-cyanolanine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032800
Tcmid
26077
Sym Map
SMIT19025
Tcmbank
TCMBANKIN044562
Etcm Ingredient
L-beta-Cyanolanine
Itcmdb Generated
ITX-INGREDIENT-A784A36146CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
3.34056
Jy
3.57144
Bic
0.90309
Cic
0
Phi
2.77017
Sic
1
Log D
-2.544
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-3.531
Chi 0
6.56891
Chi 1
3.68073
Chi 2
3.00997
Pmi X
14.8064
Energy
5.13
Sc 3 C
2
Sc 3 P
7
Zagreb
30
Chi 3 C
0.56903
Chi 3 P
1.88208
Chi V 0
4.16448
Chi V 1
2.03514
Chi V 2
1.30696
Kappa 1
8
Kappa 2
3.9375
Kappa 3
3.67346
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.969
Chi 3 Ch
0
Dipole X
-1.68813
Dipole Y
0.11947
Dipole Z
0.688
Iac Mean
1.84237
Is Chiral
0
Suppress
0
Admet Bbb
-1.865
Chi V 3 C
0.17055
Chi V 3 P
0.62839
Es Sum D O
9.813
Es Sum T N
7.892
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
1
Iac Total
25.7932
Jurs Rasa
0.45156
Jurs Rncg
0.29714
Jurs Rncs
14.7091
Jurs Rpcg
0.54732
Jurs Rpcs
4.49453
Jurs Rpsa
0.54843
Jurs Sasa
263.492
Jurs Tasa
118.985
Jurs Tpsa
144.508
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
34.2137
Shadow Xz
25.911
Shadow Yz
16.3388
Shadow Nu
2.33713
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/1798.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.82684
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
8.036
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
1.642
Kappa 1 Am
7.07999
Kappa 2 Am
3.13014
Kappa 3 Am
2.84826
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
1
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
-1.133
Es Sum S Ch3
0
Es Sum S Nh2
4.904
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.958
Jurs Dpsa 3
59.4993
Jurs Fnsa 1
0.73142
Jurs Fnsa 2
-0.8135
Jurs Fnsa 3
-0.20049
Jurs Fpsa 1
0.26857
Jurs Fpsa 2
0.13557
Jurs Fpsa 3
0.02532
Jurs Pnsa 1
192.725
Jurs Pnsa 2
-214.349
Jurs Pnsa 3
-52.8273
Jurs Ppsa 1
70.7672
Jurs Ppsa 3
6.67206
Jurs Wnsa 1
50.7816
Jurs Wnsa 2
-56.4794
Jurs Wnsa 3
-13.9196
Jurs Wpsa 1
18.6466
Jurs Wpsa 3
1.75803
Num Pi Bonds
0
Admet Psa 2 D
87.591
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
1
Es Sum Ss Ch2
-0.13
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.028
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-1.052
Admet Ext Ppb
-8.46685
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
1
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 Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.98339
Shadow Xyfrac
0.61851
Shadow Xzfrac
0.72608
Shadow Yzfrac
0.69032
Strain Energy
3.51
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
114.043
Molecular Sasa
267.05
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.1325
Shadow Ylength
6.05704
Shadow Zlength
3.90756
Admet Bbb Level
3
Molecular Savol
237.214
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.62624
Admet Solubility
0.77
Minimized Energy
1.62
Molecular Weight
114.040
Molecular Volume
87.46
Molecular Weight
114.103
Num Macro Chains
0
Molecular Formula
C4H6N2O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
171.96
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.489
Admet Ext Hepatotoxic
-6.06854
Admet Unknown Alog P98
0
Molecular Surface Area
135.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
87.11
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.643
Admet Ext Ppb Applicability#Md
9.78776
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5965
Admet Ext Ppb Applicability#Mdpvalue
0.945409
Molecular Fractional Polar Surface Area
0.645
Admet Ext Hepatotoxic Applicability#Md
4.6714
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.497