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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10018
- Core Entity Id
- 14302
- Source Entity Count
- 1
- Preferred Name
- Albizzin
- Name En
- Pubchem Id
- 92891
- Smiles Canonical
- C(C(C(=O)O)N)NC(=O)N
- Molecular Formula
- C4H9N3O3
- Molecular Weight
- 147.1340
- Inchikey
- GZYFIMLSHBLMKF-REOHCLBHSA-N
- Inchi
- InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)N)NC(=O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.9334
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3710
- Polar Surface Area
- 118.4400
- Molecular Volume
- 110.1000
- Alogp
- -4.5280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Albizzin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Albizzin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Albizzin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
albizzin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-3-(carbamoylamino)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-3-(carbamoylamino)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-3-ureidopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-3-ureidopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1483-07-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1483-07-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Albizziin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Albizziin
Role
alias
Source
HERB_v2
Preferred
No
Name
Albizzine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Albizzine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-2-Amino-3-ureidopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-2-Amino-3-ureidopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-[(aminocarbonyl)amino]-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Alanine, 3-[(aminocarbonyl)amino]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Albizziin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Albizziin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Albizziine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Albizziine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-albizziine
Role
alias
Source
TCMBank
Preferred
No
Name
合欢皮;羽状合欢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE HUAN PI; YU ZHUANG HE HUAN; Acacia sp.; Acacia sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silktree Albizia Bark;Cape Leeuwin Wattle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-3-(carbamoylamino)propanoic acid(S)-2-Amino-3-ureidopropanoic acid1483-07-4AlbizziinAlbizzineL-2-Amino-3-ureidopropionic acidL-Alanine, 3-[(aminocarbonyl)amino]-L-AlbizziinL-Albizziine合欢皮;羽状合欢HE HUAN PI; YU ZHUANG HE HUAN; Acacia sp.; Acacia spSilktree Albizia Bark;Cape Leeuwin Wattle
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015082HBIN032566
Npass
NPC10915
Tcmid
23769862
Sym Map
SMIT22235SMIT24960
Pub Chem
92891
Tcmbank
TCMBANKIN057928TCMBANKIN051695
Etcm Ingredient
L-Albizziine
Itcmdb Generated
ITX-INGREDIENT-6ACA07021027ITX-INGREDIENT-6CF3866457ACITX-INGREDIENT-AA87F9E2E761ITX-INGREDIENT-B3F964D4D623
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
3.26075
Jy
3.56173
Bic
0.84462
Cic
0.4
Phi
3.37093
Sic
0.87958
Log D
-4.434
Sc 0
10
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
-4.528
Chi 0
8.14626
Chi 1
4.53658
Chi 2
4.19249
In Ch I
InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1
Mol Wt
147.134
Pmi X
21.5821
Energy
4.85
Sc 3 C
3
Sc 3 P
9
Smiles
C(C(C(=O)O)N)NC(=O)N
Zagreb
40
Chi 3 C
0.97728
Chi 3 P
2.33742
Chi V 0
5.20286
Chi V 1
2.55434
Chi V 2
1.68988
Kappa 1
10
Kappa 2
4.76033
Kappa 3
5.53086
Mol Log P
-1.9334
Sc 3 Ch
0
Version
v2
Alog P Mr
26.276
Chi 3 Ch
0
Dipole X
0.28226
Dipole Y
-1.13367
Dipole Z
0.8573
Iac Mean
1.82481
In Ch Ikey
GZYFIMLSHBLMKF-REOHCLBHSA-N
Is Chiral
0
Suppress
0
Tcm Name
合欢皮;羽状合欢
Chi V 3 C
0.22948
Chi V 3 P
0.8134
Es Sum D O
19.983
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
2
Hbd Count
3
Iac Total
34.6715
Jurs Rasa
0.10142
Jurs Rncg
0.18581
Jurs Rncs
9.23807
Jurs Rpcg
0.4122
Jurs Rpcs
4.08187
Jurs Rpsa
0.89857
Jurs Sasa
300.051
Jurs Tasa
30.4323
Jurs Tpsa
269.619
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
40.8633
Shadow Xz
30.331
Shadow Yz
17.5183
Shadow Nu
2.53987
Tcm Name2
HE HUAN PI; YU ZHUANG HE HUAN; Acacia sp.; Acacia sp
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/270.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.44907
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
8.177
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.85999
Kappa 2 Am
3.80466
Kappa 3 Am
4.46375
Num Hdonors
4
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
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
0
Es Sum Dss C
-1.954
Es Sum S Ch3
0
Es Sum S Nh2
9.637
Es Sum S Nh3
0
Es Sum Ss Nh
2.059
Es Sum Sss N
0
Jurs Dpsa 1
-203.924
Jurs Dpsa 3
82.1958
Jurs Fnsa 1
0.83981
Jurs Fnsa 2
-1.49357
Jurs Fnsa 3
-0.25036
Jurs Fpsa 1
0.16018
Jurs Fpsa 2
0.11477
Jurs Fpsa 3
0.02358
Jurs Pnsa 1
251.987
Jurs Pnsa 2
-448.146
Jurs Pnsa 3
-75.1204
Jurs Ppsa 1
48.0637
Jurs Ppsa 3
7.07546
Jurs Wnsa 1
75.6091
Jurs Wnsa 2
-134.467
Jurs Wnsa 3
-22.54
Jurs Wpsa 1
14.4216
Jurs Wpsa 3
2.123
Num Pi Bonds
0
Tcm Name En
Silktree Albizia Bark;Cape Leeuwin Wattle
Admet Psa 2 D
121.307
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
-0.149
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.091
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-2.049
Admet Ext Ppb
-10.5449
Drug Likeness
0.371
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
2
Es Count S Ch3
0
Es Count S Nh2
2
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
1.84647
Shadow Xyfrac
0.62319
Shadow Xzfrac
0.71428
Shadow Yzfrac
0.67857
Strain Energy
3.86
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
147.064
Molecular Sasa
306.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3852
Shadow Ylength
6.31385
Shadow Zlength
4.08884
Admet Bbb Level
4
Isomeric Smiles
C([C@@H](C(=O)O)N)NC(=O)N
Molecular Savol
267.766
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.05708
Admet Solubility
1.202
Canonical Smiles
C(C(C(=O)O)N)NC(=O)N
Herb Alias Names
Albizziin1483-07-4L-AlbizziinL-AlbizziineAlbizzineL-2-Amino-3-ureidopropionic acidL-Alanine, 3-[(aminocarbonyl)amino]-(2S)-2-amino-3-(carbamoylamino)propanoic acid(S)-2-Amino-3-ureidopropanoic acid
Minimized Energy
0.99
Molecular Weight
147.060
Molecular Volume
110.1
Molecular Weight
147.13 g/mol
Num Macro Chains
0
Molecular Formula
C4H9N3O3
Molecular Formula
C4H9N3O3
Molecular Formula
C4H9N3O3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
225.982
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.309
Admet Ext Hepatotoxic
-5.99276
Admet Unknown Alog P98
0
Molecular Surface Area
163.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
118.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.737
Admet Ext Ppb Applicability#Md
12.8892
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.0634
Admet Ext Ppb Applicability#Mdpvalue
0.008135
Molecular Fractional Polar Surface Area
0.725
Admet Ext Hepatotoxic Applicability#Md
8.19679
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.826619
Quantitative Estimate Of Drug Likeness（Qed）
0.371