Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14507
- Core Entity Id
- 19290
- Source Entity Count
- 1
- Preferred Name
- Cinchonic acid
- Name En
- Pubchem Id
- 10243
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
- Molecular Formula
- C10H7NO2
- Molecular Weight
- 173.1710
- Inchikey
- VQMSRUREDGBWKT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9330
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7160
- Polar Surface Area
- 50.1900
- Molecular Volume
- 125.8800
- Alogp
- 1.6460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinchonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinchonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cinchonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinchonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Carboxyquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Carboxyquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Quinolinecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Quinolinecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
486-74-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
486-74-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CINCHONINIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
CINCHONINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006782
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006782
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 13138
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 13138
Role
alias
Source
HERB_v2
Preferred
No
Name
Quinoline-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quinoline-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
USAF D-2
Role
alias
Source
HERB_v2
Preferred
No
Name
USAF D-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
W6V42SQ9E8
Role
alias
Source
HERB_v2
Preferred
No
Name
W6V42SQ9E8
Role
alias
Source
itcmdb_public
Preferred
No
Name
cinchonicacid
Role
alias
Source
TCMBank
Preferred
No
Name
麝香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thyme
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Carboxyquinoline4-Quinolinecarboxylic acid486-74-8CINCHONINIC ACIDMFCD00006782NSC 13138Quinoline-4-carboxylic acidUSAF D-2W6V42SQ9E8cinchonicacid麝香草SHE XIANG CAOThyme
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020634
Npass
NPC228064
Tcmid
307813683
Pub Chem
10243
Tcmbank
TCMBANKIN025365TCMBANKIN055426
Etcm Ingredient
Cinchonic acid
Itcmdb Generated
ITX-INGREDIENT-B56B7FDE11A2ITX-INGREDIENT-EF60C5F5403D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.96891
Jx
2.76531
Jy
2.85136
Bic
0.68132
Cic
0.73152
Phi
1.79141
Sic
0.80231
Log D
0.173
Sc 0
13
Sc 1
14
Sc 2
19
Alog P
1.646
Chi 0
9.25914
Chi 1
6.28769
Chi 2
5.54716
In Ch I
InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)
Mol Wt
173.171
Pmi X
55.5193
Energy
25.91
Sc 3 C
4
Sc 3 P
25
Smiles
C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Zagreb
66
Chi 3 C
0.77216
Chi 3 P
4.48649
Chi V 0
6.76677
Chi V 1
3.85889
Chi V 2
2.68081
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
1.91999
Mol Log P
1.933
Sc 3 Ch
0
Alog P Mr
46.737
Chi 3 Ch
0
Dipole X
-1.18065
Dipole Y
0.16518
Dipole Z
0.00039
Iac Mean
1.57838
In Ch Ikey
VQMSRUREDGBWKT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
麝香草
Admet Bbb
-0.427
Chi V 3 C
0.25453
Chi V 3 P
1.87945
Es Sum D O
10.787
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
31.5678
Jurs Rasa
0.63746
Jurs Rncg
0.30244
Jurs Rncs
14.2584
Jurs Rpcg
0.63035
Jurs Rpcs
5.78538
Jurs Rpsa
0.36253
Jurs Sasa
313.715
Jurs Tasa
199.984
Jurs Tpsa
113.731
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.9152
Shadow Xz
26.2665
Shadow Yz
21.593
Shadow Nu
2.83841
Tcm Name2
SHE XIANG CAO
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1419.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.19214
Es Sum Aa N
4.06
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.855
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.88591
Kappa 2 Am
2.95316
Kappa 3 Am
1.29386
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.195
Es Sum Aa Nh
0
Es Sum Aaa C
1.388
Es Sum Aas C
0.296
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.918
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
-181.842
Jurs Dpsa 3
41.9915
Jurs Fnsa 1
0.78981
Jurs Fnsa 2
-0.85617
Jurs Fnsa 3
-0.119
Jurs Fpsa 1
0.21018
Jurs Fpsa 2
0.09695
Jurs Fpsa 3
0.01485
Jurs Pnsa 1
247.778
Jurs Pnsa 2
-268.593
Jurs Pnsa 3
-37.3319
Jurs Ppsa 1
65.9367
Jurs Ppsa 3
4.65969
Jurs Wnsa 1
77.7317
Jurs Wnsa 2
-84.2615
Jurs Wnsa 3
-11.7116
Jurs Wpsa 1
20.6853
Jurs Wpsa 3
1.46181
Num Pi Bonds
0
Tcm Name En
Thyme
Admet Psa 2 D
49.377
Es Count Aa N
1
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
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
3
Num H Donors
1
Admet Alog P98
1.646
Admet Ext Ppb
-6.27387
Drug Likeness
0.716
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
1
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
0
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
7
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.08944
Shadow Xyfrac
0.65153
Shadow Xzfrac
0.80045
Shadow Yzfrac
0.8
Strain Energy
26.73
Es Count Ss Ch2
0
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
173.048
Molecular Sasa
334.621
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.65096
Shadow Ylength
7.9383
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Molecular Savol
299.633
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.45603
Admet Solubility
-2.326
Canonical Smiles
C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
Herb Alias Names
Quinoline-4-carboxylic acid486-74-84-Quinolinecarboxylic acid4-CarboxyquinolineCINCHONINIC ACIDUSAF D-2MFCD00006782NSC 13138W6V42SQ9E8
Minimized Energy
-0.82
Molecular Weight
173.050
Molecular Volume
125.88
Molecular Weight
173.17 g/mol
Num Macro Chains
0
Molecular Formula
C10H7NO2
Molecular Formula
C10H7NO2
Molecular Formula
C10H7NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
93.2177
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.473
Admet Ext Hepatotoxic
1.2176
Admet Unknown Alog P98
0
Molecular Surface Area
171.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
50.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.278
Admet Ext Ppb Applicability#Md
11.1145
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6873
Admet Ext Ppb Applicability#Mdpvalue
0.427537
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
11.7778
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03888
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000393
Quantitative Estimate Of Drug Likeness（Qed）
0.716