ITCMDBv1
IngredientID 12489

Beta-oxyvaline

C5H11NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12489
Core Entity Id
17050
Source Entity Count
1
Preferred Name
Beta-oxyvaline
Name En
Pubchem Id
192763
Smiles Canonical
CC(C)(O)[C@H](N)C(=O)O
Molecular Formula
C5H11NO3
Molecular Weight
133.1460
Inchikey
LDRFQSZFVGJGGP-GSVOUGTGSA-N
Inchi
InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
-3.4670
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
83.5500
Molecular Volume
113.8700
Alogp
-3.4670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Beta-oxyvaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-oxyvaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Oxyvaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-oxyvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
β-oxyvaline
Role
alias
Source
TCMBank
Preferred
No
Name
β-oxyvaline
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

β-oxyvaline

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018218
Tcmid
1647025384
Tcmbank
TCMBANKIN039297

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.28103
Jx
3.83805
Jy
4.10482
Bic
0.71958
Cic
0.88888
Phi
2.30668
Sic
0.71958
Log D
-3.45
Sc 0
9
Sc 1
8
Sc 2
12
Alog P
-3.467
Chi 0
7.6547
Chi 1
3.85405
Chi 2
4.39871
Pmi X
30.7217
Energy
5.01
Sc 3 C
6
Sc 3 P
10
Smiles
C(C([H])([H])[H])(O[H])(C([H])([H])[H])[C@]([H])(N([H])[H])C(=O)O[H]
Zagreb
40
Chi 3 C
1.86602
Chi 3 P
2.36602
Chi V 0
5.45737
Chi V 1
2.56202
Chi V 2
2.46957
Kappa 1
9
Kappa 2
2.72222
Kappa 3
2.88
Sc 3 Ch
0
Alog P Mr
25.554
Chi 3 Ch
0
Dipole X
0.82936
Dipole Y
-0.52515
Dipole Z
-1.82968
Iac Mean
1.60101
Is Chiral
0
Tcm Name
熊掌
Admet Bbb
-1.812
Chi V 3 C
0.90651
Chi V 3 P
1.02714
Es Sum D O
10.06
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
0.41101
Jurs Rncg
0.28359
Jurs Rncs
9.298
Jurs Rpcg
0.57749
Jurs Rpcs
2.9291
Jurs Rpsa
0.58898
Jurs Sasa
272.665
Jurs Tasa
112.068
Jurs Tpsa
160.597
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
33.9882
Shadow Xz
28.7498
Shadow Yz
23.334
Shadow Nu
1.49934
Tcm Name2
XIONG ZHANG
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6557.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.07637
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
17.183
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
2.54991
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
-1.193
Es Sum S Ch3
2.705
Es Sum S Nh2
5.043
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.165
Jurs Dpsa 3
56.6224
Jurs Fnsa 1
0.94773
Jurs Fnsa 2
-1.29752
Jurs Fnsa 3
-0.19846
Jurs Fpsa 1
0.05226
Jurs Fpsa 2
0.02517
Jurs Fpsa 3
0.0092
Jurs Pnsa 1
258.415
Jurs Pnsa 2
-353.785
Jurs Pnsa 3
-54.1123
Jurs Ppsa 1
14.25
Jurs Ppsa 3
2.51009
Jurs Wnsa 1
70.4606
Jurs Wnsa 2
-96.4648
Jurs Wnsa 3
-14.7545
Jurs Wpsa 1
3.88548
Jurs Wpsa 3
0.68441
Num Pi Bonds
0
Tcm Name En
Bear's Paw
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
-1.211
Es Sum Sss Nh
0
Es Sum Ssss C
-1.342
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-0.988
Admet Ext Ppb
-9.48748
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 Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.70159
Shadow Xyfrac
0.62044
Shadow Xzfrac
0.63605
Shadow Yzfrac
0.63865
Strain Energy
2.8
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
8.23228
Shadow Ylength
6.6543
Shadow Zlength
5.4906
Admet Bbb Level
3
Molecular Savol
243.796
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.09113
Admet Solubility
0.799
Herb Alias Names
β-oxyvaline
Minimized Energy
2.21
Molecular Volume
113.87
Molecular Weight
133.146
Num Macro Chains
0
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
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
-0.524
Admet Ext Hepatotoxic
-6.10818
Admet Unknown Alog P98
0
Molecular Surface Area
164.52
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
9.96529
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6653
Admet Ext Ppb Applicability#Mdpvalue
0.912477
Molecular Fractional Polar Surface Area
0.507
Admet Ext Hepatotoxic Applicability#Md
7.66879
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.951774