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Herb: 7Ingredient: 1Target: 19Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10133
- Core Entity Id
- 14427
- Source Entity Count
- 1
- Preferred Name
- Alloisoleucine
- Name En
- Pubchem Id
- 99288
- Smiles Canonical
- CC[C@@H](C)[C@H](N)C(=O)O
- Molecular Formula
- C6H13NO2
- Molecular Weight
- 131.1750
- Inchikey
- AGPKZVBTJJNPAG-UHNVWZDZSA-N
- Inchi
- InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
- Isomeric Smiles
- CC[C@@H](C)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- 55.0567
- Mol Logp
- 0.4444
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5840
- Polar Surface Area
- 63.3100
- Molecular Volume
- 120.7300
- Alogp
- -1.8620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allo-L-Isoleucine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Allo-L-Isoleucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Allo-L-isoleucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Allo-L-isoleucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allo-l-isoleucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allo-l-isoleucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloisoleucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alloisoleucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alloisoleucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alloisoleucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
裙带菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUN DAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Undaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-amino-3-methylpentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-amino-3-methylpentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-LS-isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-LS-isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
1509-34-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1509-34-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Allo-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allo-Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloisoleucine, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Alloisoleucine, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Allo-Ile-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Allo-Ile-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Alloisoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Alloisoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
allo-L-Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
allo-L-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Allo-L-Isoleucine裙带菜QUN DAI CAIUndaria(2S,3R)-2-amino-3-methylpentanoic acid(3R)-LS-isoleucine1509-34-8Allo-IsoleucineAlloisoleucine, L-H-Allo-Ile-OHL-Alloisoleucine
Cross References
Trusted external identifiers retained for this final record.
Cas
3107-04-8
Herb
HBIN015228HBIN015230
Npass
NPC43204
Tcmid
935
Tcmsp
MOL011595
Sym Map
SMIT12471
Pub Chem
99288
Tcmbank
TCMBANKIN055036TCMBANKIN060649
Etcm Ingredient
Allo-L-isoleucineAlloisoleucine
Itcmdb Generated
ITX-INGREDIENT-134E5D26911DITX-INGREDIENT-48F17128F3EDITX-INGREDIENT-FC444BB681CC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
3.58062
Jy
3.75909
Bic
0.92989
Cic
0.22222
Phi
3.42078
Sic
0.92989
Log D
-1.845
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
-1.862
Chi 0
7.43915
Chi 1
4.09142
Chi 2
3.48866
In Ch I
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
Mol Wt
131.175
Pmi X
28.5442
Energy
3.63
Sc 3 C
3
Sc 3 P
10
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(O[H])=O)N([H])[H])C([H])([H])[H]CCC(C)C(C(=O)O)N
Zagreb
36
Chi 3 C
0.76148
Chi 3 P
2.59308
Chi V 0
5.79461
Chi V 1
3.07577
Chi V 2
2.24955
Kappa 1
9
Kappa 2
3.92
Kappa 3
2.88
Mol Log P
0.4444
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.55
Chi 3 Ch
0
Dipole X
0.85702
Dipole Y
-0.23663
Dipole Z
-0.98792
Iac Mean
1.4769
In Ch Ikey
AGPKZVBTJJNPAG-UHNVWZDZSA-N
Is Chiral
0
Ob Score
55.0566775655.05667855.057
Suppress
0
Tcm Name
裙带菜
Admet Bbb
-0.986
Chi V 3 C
0.38463
Chi V 3 P
1.54215
Es Sum D O
10.174
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
1
Hbd Count
1
Iac Total
32.492
Jurs Rasa
0.53819
Jurs Rncg
0.29737
Jurs Rncs
14.7843
Jurs Rpcg
0.746
Jurs Rpcs
4.86487
Jurs Rpsa
0.4618
Jurs Sasa
286.764
Jurs Tasa
154.335
Jurs Tpsa
132.429
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
35.5518
Shadow Xz
29.8549
Shadow Yz
24.0802
Shadow Nu
1.55545
Tcm Name2
QUN DAI CAI
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/307.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.32908
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
8.358
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.59
Kappa 2 Am
3.58406
Kappa 3 Am
2.57886
Num Hdonors
2
Num Chains
4
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
-0.913
Es Sum S Ch3
3.756
Es Sum S Nh2
5.27
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-258.747
Jurs Dpsa 3
49.7435
Jurs Fnsa 1
0.95114
Jurs Fnsa 2
-1.05712
Jurs Fnsa 3
-0.16476
Jurs Fpsa 1
0.04885
Jurs Fpsa 2
0.01803
Jurs Fpsa 3
0.00871
Jurs Pnsa 1
272.756
Jurs Pnsa 2
-303.144
Jurs Pnsa 3
-47.2446
Jurs Ppsa 1
14.0085
Jurs Ppsa 3
2.49884
Jurs Wnsa 1
78.2167
Jurs Wnsa 2
-86.931
Jurs Wnsa 3
-13.5481
Jurs Wpsa 1
4.01714
Jurs Wpsa 3
0.71657
Num Pi Bonds
0
Tcm Name En
Undaria
Admet Psa 2 D
64.656
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
0
Es Sum Ss Ch2
0.812
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.628
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
0.617
Admet Ext Ppb
-7.64666
Drug Likeness
0.584
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
2
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.97349
Shadow Xyfrac
0.67141
Shadow Xzfrac
0.63455
Shadow Yzfrac
0.70737
Strain Energy
3.03
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
131.095
Molecular Sasa
303.316
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.55467
Shadow Ylength
6.18964
Shadow Zlength
5.49978
Admet Bbb Level
3
Isomeric Smiles
CC[C@@H](C)[C@@H](C(=O)O)N
Molecular Savol
261.135
Molecule Weight
131.2
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.44725
Admet Solubility
-0.543
Canonical Smiles
CCC(C)C(C(=O)O)N
Herb Alias Names
L-AlloisoleucineL-allo-Isoleucine1509-34-8(2S,3R)-2-amino-3-methylpentanoic acidAllo-IsoleucineH-Allo-Ile-OHallo-L-IsoleucineAlloisoleucine, L-(3R)-LS-isoleucine
Minimized Energy
0.6
Molecular Weight
131.090
Molecular Volume
120.73
Molecular Weight
131.17 g/mol131.173
Num Macro Chains
0
Molecular Formula
C6H13NO2
Molecular Formula
C6H13NO2
Molecular Formula
C6H13NO2
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
131.524
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.083
Admet Ext Hepatotoxic
-8.05203
Admet Unknown Alog P98
0
Molecular Surface Area
163.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
63.31
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.433
Admet Ext Ppb Applicability#Md
9.41832
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7221
Admet Ext Ppb Applicability#Mdpvalue
0.983023
Molecular Fractional Polar Surface Area
0.387
Admet Ext Hepatotoxic Applicability#Md
5.17127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000584
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.584