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Herb: 3Ingredient: 1Target: 14Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32002
- Core Entity Id
- 38759
- Source Entity Count
- 1
- Preferred Name
- (r)-ornithine
- Name En
- Pubchem Id
- 71082
- Smiles Canonical
- C(CC(C(=O)O)N)CN
- Molecular Formula
- C5H12N2O2
- Molecular Weight
- 132.1630
- Inchikey
- AHLPHDHHMVZTML-SCSAIBSYSA-N
- Inchi
- InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
- Isomeric Smiles
- C(C[C@H](C(=O)O)N)CN
- Cas Id
- 410523-47-6
- Ob Score
- 90.5020
- Mol Logp
- -0.8628
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4640
- Polar Surface Area
- 89.3400
- Molecular Volume
- 110.4400
- Alogp
- -3.6970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-Ornithine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(R)-Ornithine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(R)-ornithine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-ornithine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(r)-ornithine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(r)-ornithine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-2,5-diaminopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2,5-diaminopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2,5-diaminopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2,5-diaminovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
(r)-2,5-diaminopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-2,5-diaminopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2H368YCK0U
Role
alias
Source
HERB_v2
Preferred
No
Name
2H368YCK0U
Role
alias
Source
itcmdb_public
Preferred
No
Name
348-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
348-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
410523-47-6
Role
alias
Source
TCMBank
Preferred
No
Name
C00515
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16176
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16176
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16176
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-ornithine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-ornithine
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 206-482-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 206-482-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-482-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00014201
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00097310-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI118360
Role
alias
Source
TCMBank
Preferred
No
Name
NCIStruc1_000044
Role
alias
Source
TCMBank
Preferred
No
Name
NCIStruc2_000122
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-118360
Role
alias
Source
TCMBank
Preferred
No
Name
Ornithine, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ornithine, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2H368YCK0U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2H368YCK0U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ornithine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ornithine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2,5-diaminopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,5-Diaminopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2,5-diaminovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Ornithine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-alpha,delta-Diaminovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
70-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Norvaline, 5-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-ornithine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ornithine [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
列当
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIE DANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Skyblue Broomrape
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2,5-diaminopentanoic acid(2R)-2,5-diaminovaleric acid(r)-2,5-diaminopentanoic acid2H368YCK0U348-66-3410523-47-6C00515CHEBI:16176D-ornithineEINECS 206-482-0InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9NCGC00014201NCGC00097310-02NCI118360NCIStruc1_000044NCIStruc2_000122NSC-118360Ornithine, D-UNII-2H368YCK0UOrnithine(2S)-2,5-diaminopentanoic acid(S)-2,5-Diaminopentanoic acid(S)-2,5-diaminovaleric acid(S)-Ornithine(S)-alpha,delta-Diaminovaleric acid70-26-8L-Norvaline, 5-amino-L-ornithineOrnithine [INN]列当LIE DANGSkyblue Broomrape
Cross References
Trusted external identifiers retained for this final record.
Cas
410523-47-6
Herb
HBIN042408HBIN038287
Npass
NPC140872
Tcmid
16197
Tcmsp
MOL006760
Sym Map
SMIT08328SMIT25881
Pub Chem
710826262
Tcmbank
TCMBANKIN012264TCMBANKIN012864TCMBANKIN051439
Etcm Ingredient
(R)-ornithine
Itcmdb Generated
ITX-INGREDIENT-D6EAF8D2A6FFITX-INGREDIENT-3F18462F6C72ITX-INGREDIENT-14EE0E8387CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
3.12462
Jy
3.31013
Bic
1
Cic
0
Phi
4.2094
Sic
1
Log D
-4.542
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
-3.697
Chi 0
7.27602
Chi 1
4.18073
Chi 2
3.36352
In Ch I
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1
Mol Wt
132.163
Pmi X
16.3967
Cas Id
410523-47-6
Energy
3.2
Sc 3 C
2
Sc 3 P
8
Smiles
C(CC(C(=O)O)N)CN
Zagreb
34
Chi 3 C
0.56903
Chi 3 P
2.15109
Chi V 0
5.20883
Chi V 1
2.86623
Chi V 2
1.87563
Kappa 1
9
Kappa 2
4.8395
Kappa 3
4.5
Mol Log P
-0.8627999999999987
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.664
Chi 3 Ch
0
Dipole X
3.94117
Dipole Y
-1.10073
Dipole Z
0.65603
Iac Mean
1.60045
In Ch Ikey
AHLPHDHHMVZTML-SCSAIBSYSA-N
Is Chiral
0
Ob Score
90.50290.5023799490.50238
Suppress
0
Tcm Name
列当
Chi V 3 C
0.17055
Chi V 3 P
1.03644
Es Sum D O
10.039
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
2
Iac Total
33.6095
Jurs Rasa
0.31236
Jurs Rncg
0.25057
Jurs Rncs
12.3504
Jurs Rpcg
0.75096
Jurs Rpcs
6.1668
Jurs Rpsa
0.68763
Jurs Sasa
292.274
Jurs Tasa
91.2969
Jurs Tpsa
200.977
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
39.343
Shadow Xz
30.727
Shadow Yz
17.2717
Shadow Nu
2.64954
Tcm Name2
LIE DANG
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/6506.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.14425
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
8.242
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.55
Kappa 2 Am
4.43095
Kappa 3 Am
4.0798
Num Hdonors
3
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
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
-0.956
Es Sum S Ch3
0
Es Sum S Nh2
10.275
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.697
Jurs Dpsa 3
65.5393
Jurs Fnsa 1
0.93058
Jurs Fnsa 2
-1.22745
Jurs Fnsa 3
-0.21274
Jurs Fpsa 1
0.06941
Jurs Fpsa 2
0.02543
Jurs Fpsa 3
0.0115
Jurs Pnsa 1
271.986
Jurs Pnsa 2
-358.75
Jurs Pnsa 3
-62.1771
Jurs Ppsa 1
20.2882
Jurs Ppsa 3
3.36226
Jurs Wnsa 1
79.4942
Jurs Wnsa 2
-104.853
Jurs Wnsa 3
-18.1727
Jurs Wpsa 1
5.9297
Jurs Wpsa 3
0.9827
Num Pi Bonds
0
Tcm Name En
Skyblue Broomrape
Admet Psa 2 D
91.196
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
1.639
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.743
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.218
Admet Ext Ppb
-10.0616
Drug Likeness
0.464
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
2
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
12
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.23166
Shadow Xyfrac
0.59375
Shadow Xzfrac
0.73584
Shadow Yzfrac
0.69062
Strain Energy
2.3
Es Count Ss Ch2
3
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
132.09
Molecular Sasa
308.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5184
Shadow Ylength
6.2996
Shadow Zlength
3.9699
Admet Bbb Level
4
Isomeric Smiles
C(C[C@H](C(=O)O)N)CN
Molecular Savol
265.835
Molecule Weight
132.19
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.04948
Admet Solubility
0.713
Canonical Smiles
C(CC(C(=O)O)N)CN
Herb Alias Names
D-ornithine348-66-3(2R)-2,5-diaminopentanoic acidOrnithine, D-(r)-2,5-diaminopentanoic acidUNII-2H368YCK0U2H368YCK0UCHEBI:16176EINECS 206-482-0
Minimized Energy
0.9
Molecular Weight
132.090
Molecular Volume
110.44
Molecular Weight
132.16
Num Macro Chains
0
Molecular Formula
C5H12N2O2
Molecular Formula
C5H12N2O2
Molecular Formula
C5H12N2O2
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
184.055
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.469
Admet Ext Hepatotoxic
-10.0964
Admet Unknown Alog P98
0
Molecular Surface Area
158.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
89.34
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.597
Admet Ext Ppb Applicability#Md
10.6485
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.0248
Admet Ext Ppb Applicability#Mdpvalue
0.666725
Molecular Fractional Polar Surface Area
0.562
Admet Ext Hepatotoxic Applicability#Md
6.24661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999913
Quantitative Estimate Of Drug Likeness（Qed）
0.464