Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10200
- Core Entity Id
- 14500
- Source Entity Count
- 1
- Preferred Name
- Alpha-oxyvaline
- Name En
- Pubchem Id
- 5320350
- Smiles Canonical
- CC(C)C(C(=O)O)(N)O
- Molecular Formula
- C5H11NO3
- Molecular Weight
- 133.1470
- Inchikey
- TYYYSRHHJOVPKV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H11NO3/c1-3(2)5(6,9)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
- Isomeric Smiles
- CC(C)C(C(=O)O)(N)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6257
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4380
- Polar Surface Area
- 83.5500
- Molecular Volume
- 114.5600
- Alogp
- -2.7310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-oxyvaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-oxyvaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-oxyvaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL3059067
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3059067
Role
alias
Source
HERB_v2
Preferred
No
Name
valol
Role
alias
Source
HERB_v2
Preferred
No
Name
valol
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-oxyvaline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL3059067valolα-oxyvaline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015631
Npass
NPC297124
Tcmid
1646925385
Pub Chem
5320350
Tcmbank
TCMBANKIN038717
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
3.97107
Jy
4.26058
Bic
0.76323
Cic
0.75054
Phi
2.30668
Sic
0.76323
Log D
-2.714
Sc 0
9
Sc 1
8
Sc 2
12
Alog P
-2.731
Chi 0
7.6547
Chi 1
3.88675
Chi 2
4.13076
In Ch I
InChI=1S/C5H11NO3/c1-3(2)5(6,9)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
Mol Wt
133.147
Pmi X
32.832
Energy
3.11
Sc 3 C
6
Sc 3 P
12
Smiles
CC(C)C(C(=O)O)(N)O
Zagreb
40
Chi 3 C
1.48803
Chi 3 P
2.97606
Chi V 0
5.45737
Chi V 1
2.63338
Chi V 2
2.28519
Kappa 1
9
Kappa 2
2.72222
Kappa 3
2
Mol Log P
-0.6256999999999998
Sc 3 Ch
0
Alog P Mr
25.547
Chi 3 Ch
0
Dipole X
0.71606
Dipole Y
0.46682
Dipole Z
0.91765
Iac Mean
1.60101
In Ch Ikey
TYYYSRHHJOVPKV-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-1.584
Chi V 3 C
0.62128
Chi V 3 P
1.2228
Es Sum D O
10.087
Es Sum T N
0
E Adj Equ
61.0838
E Adj Mag
110.039
Hba Count
1
Hbd Count
1
Iac Total
32.0203
Jurs Rasa
0.40667
Jurs Rncg
0.26816
Jurs Rncs
9.59667
Jurs Rpcg
0.59465
Jurs Rpcs
2.72887
Jurs Rpsa
0.59332
Jurs Sasa
272.6
Jurs Tasa
110.861
Jurs Tpsa
161.739
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
33.7573
Shadow Xz
28.7294
Shadow Yz
25.227
Shadow Nu
1.3444
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6556.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.25409
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
17.083
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.55
Kappa 2 Am
2.42809
Kappa 3 Am
1.74328
Num Hdonors
3
Num Chains
5
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
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
0
Es Sum Dss C
-1.392
Es Sum S Ch3
3.071
Es Sum S Nh2
4.958
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.1
Jurs Dpsa 3
56.5594
Jurs Fnsa 1
0.94772
Jurs Fnsa 2
-1.29649
Jurs Fnsa 3
-0.20214
Jurs Fpsa 1
0.05227
Jurs Fpsa 2
0.02689
Jurs Fpsa 3
0.00534
Jurs Pnsa 1
258.35
Jurs Pnsa 2
-353.422
Jurs Pnsa 3
-55.1024
Jurs Ppsa 1
14.25
Jurs Ppsa 3
1.45693
Jurs Wnsa 1
70.4261
Jurs Wnsa 2
-96.3429
Jurs Wnsa 3
-15.0209
Jurs Wpsa 1
3.88456
Jurs Wpsa 3
0.39716
Num Pi Bonds
0
Admet Psa 2 D
85.471
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.477
Es Sum Sss Nh
0
Es Sum Ssss C
-2.084
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-0.252
Admet Ext Ppb
-8.8113
Drug Likeness
0.438
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
2
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.79961
Shadow Xyfrac
0.64404
Shadow Xzfrac
0.64986
Shadow Yzfrac
0.64705
Strain Energy
2.67
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
133.074
Molecular Sasa
281.518
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.70933
Shadow Ylength
6.79887
Shadow Zlength
5.73436
Admet Bbb Level
3
Isomeric Smiles
CC(C)C(C(=O)O)(N)O
Molecular Savol
243.796
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.69921
Admet Solubility
0.151
Canonical Smiles
CC(C)C(C(=O)O)(N)O
Herb Alias Names
valolSCHEMBL3059067
Minimized Energy
0.44
Molecular Volume
114.56
Molecular Weight
133.146
Num Macro Chains
0
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
167.025
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.562
Admet Ext Hepatotoxic
-5.0907
Admet Unknown Alog P98
0
Molecular Surface Area
158.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
83.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.593
Admet Ext Ppb Applicability#Md
9.98625
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8377
Admet Ext Ppb Applicability#Mdpvalue
0.907795
Molecular Fractional Polar Surface Area
0.526
Admet Ext Hepatotoxic Applicability#Md
6.05466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999975