Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14975
- Core Entity Id
- 19809
- Source Entity Count
- 1
- Preferred Name
- Codopiloic acid
- Name En
- Pubchem Id
- 178371
- Smiles Canonical
- C1C(=NC=CO1)C(=O)O
- Molecular Formula
- C5H5NO3
- Molecular Weight
- 127.0990
- Inchikey
- SYTGUXGLBXTALU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H5NO3/c7-5(8)4-3-9-2-1-6-4/h1-2H,3H2,(H,7,8)
- Isomeric Smiles
- C1C(=NC=CO1)C(=O)O
- Cas Id
- 136945-75-0
- Ob Score
- 57.4990
- Mol Logp
- 0.0134
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5390
- Polar Surface Area
- 58.8900
- Molecular Volume
- 91.2300
- Alogp
- -0.9240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Codopiloic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Codopiloic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Codopiloic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Codopiloic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Codopiloic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
136945-75-0
Role
alias
Source
TCMBank
Preferred
No
Name
136945-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
136945-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1,4-Oxazine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,4-Oxazine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1,4-oxazine-3-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229084
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229084
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60160013
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60160013
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23829887
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23829887
Role
alias
Source
HERB_v2
Preferred
No
Name
codopiloic acid
Role
alias
Source
TCMBank
Preferred
No
Name
川党参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN DANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Szechwan Tangshen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
136945-75-02H-1,4-Oxazine-3-carboxylic acidCHEBI:229084DTXSID60160013SCHEMBL23829887川党参CHUAN DANG SHENSzechwan Tangshen
Cross References
Trusted external identifiers retained for this final record.
Cas
136945-75-0
Herb
HBIN021220HBIN021221
Tcmid
24957307983887
Tcmsp
MOL008413
Sym Map
SMIT09708SMIT14726SMIT18740
Tcm Id
5543
Pub Chem
178371
Tcmbank
TCMBANKIN001435TCMBANKIN052504TCMBANKIN058463
Etcm Ingredient
Codopiloic acid
Itcmdb Generated
ITX-INGREDIENT-967EFEAE38E2ITX-INGREDIENT-1F2CD26DF290
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
2.5102
Jy
2.73861
Bic
0.88422
Cic
0
Phi
1.71499
Sic
1
Log D
-2.397
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
-0.924
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C5H5NO3/c7-5(8)4-3-9-2-1-6-4/h1-2H,3H2,(H,7,8)
Mol Wt
127.099
Pmi X
19.5411
Cas Id
136945-75-0
Energy
10.12
Sc 3 C
2
Sc 3 P
12
Smiles
C1C(=NC=CO1)C(=O)O
Zagreb
40
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
4.57273
Chi V 1
2.3708
Chi V 2
1.4771
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.01339999999999991
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.536
Chi 3 Ch
0
Dipole X
0.4915
Dipole Y
-0.3775
Dipole Z
-0.00028
Iac Mean
1.8092
In Ch Ikey
SYTGUXGLBXTALU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.49896157.4989613857.499
Suppress
0
Tcm Name
川党参
Admet Bbb
-1.363
Chi V 3 C
0.1247
Chi V 3 P
0.85437
Es Sum D O
10.109
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
3
Hbd Count
0
Iac Total
25.3288
Jurs Rasa
0.45444
Jurs Rncg
0.29238
Jurs Rncs
6.7041
Jurs Rpcg
0.46905
Jurs Rpcs
4.64489
Jurs Rpsa
0.54555
Jurs Sasa
259.894
Jurs Tasa
118.106
Jurs Tpsa
141.788
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.3733
Shadow Xz
21.7609
Shadow Yz
15.4845
Shadow Nu
2.37871
Tcm Name2
CHUAN DANG SHEN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/1546.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.61974
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.54
Es Sum S Oh
8.293
Es Sum Ss O
4.651
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.125
Kappa 2 Am
2.51999
Kappa 3 Am
1.44628
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
2.666
Es Sum Dss C
-0.989
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-3.8764
Jurs Dpsa 3
50.8278
Jurs Fnsa 1
0.50745
Jurs Fnsa 2
-0.59983
Jurs Fnsa 3
-0.15103
Jurs Fpsa 1
0.49254
Jurs Fpsa 2
0.32236
Jurs Fpsa 3
0.04454
Jurs Pnsa 1
131.885
Jurs Pnsa 2
-155.891
Jurs Pnsa 3
-39.2512
Jurs Ppsa 1
128.009
Jurs Ppsa 3
11.5766
Jurs Wnsa 1
34.2762
Jurs Wnsa 2
-40.5151
Jurs Wnsa 3
-10.2012
Jurs Wpsa 1
33.2688
Jurs Wpsa 3
3.00869
Num Pi Bonds
0
Tcm Name En
Szechwan Tangshen
Admet Psa 2 D
58.369
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.061
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
-0.924
Admet Ext Ppb
-7.4391
Drug Likeness
0.539
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
2
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
0
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
5
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.69143
Shadow Xyfrac
0.73983
Shadow Xzfrac
0.79132
Shadow Yzfrac
0.77037
Strain Energy
5.69
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
127.027
Molecular Sasa
286.326
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.08781
Shadow Ylength
5.91164
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1C(=NC=CO1)C(=O)O
Molecular Savol
255.218
Molecule Weight
127.11
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.71918
Admet Solubility
0.496
Canonical Smiles
C1C(=NC=CO1)C(=O)O
Herb Alias Names
2H-1,4-Oxazine-3-carboxylic acid136945-75-0SCHEMBL23829887DTXSID60160013CHEBI:229084
Minimized Energy
4.43
Molecular Weight
127.030
Molecular Volume
91.23
Molecular Weight
127.1
Num Macro Chains
0
Molecular Formula
C5H5NO3
Molecular Formula
C5H5NO3
Molecular Formula
C5H5NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
94.2133
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.629
Admet Ext Hepatotoxic
-1.35265
Admet Unknown Alog P98
0
Molecular Surface Area
129.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
58.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
10.4856
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9696
Admet Ext Ppb Applicability#Mdpvalue
0.741726
Molecular Fractional Polar Surface Area
0.454
Admet Ext Hepatotoxic Applicability#Md
11.4659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.023418
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00127
Quantitative Estimate Of Drug Likeness（Qed）
0.539