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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46236
- Core Entity Id
- 89247
- Source Entity Count
- 1
- Preferred Name
- 2,8-dihydroxy-3,4-dimethoxyquinoline
- Name En
- Pubchem Id
- 24769269
- Smiles Canonical
- COc1c(O)nc2c(O)cccc2c1OC
- Molecular Formula
- C11H11NO4
- Molecular Weight
- 221.2090
- Inchikey
- GGHDZCVRYSXWSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H11NO4/c1-15-9-6-4-3-5-7(13)8(6)12-11(14)10(9)16-2/h3-5,13H,1-2H3,(H,12,14)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0380
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 71.8100
- Molecular Volume
- 169.7800
- Alogp
- 2.0380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,8-dihydroxy-3,4-dimethoxyquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN021065
Itcmdb Generated
ITX-INGREDIENT-6989E2F77A9E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.5
Jx
2.7687
Jy
2.94357
Bic
0.77918
Cic
0.5
Phi
2.84444
Sic
0.875
Log D
2.037
Sc 0
16
Sc 1
17
Sc 2
24
Alog P
2.038
Chi 0
11.7067
Chi 1
7.68507
Chi 2
6.59308
Pmi X
90.4141
Energy
40.73
Sc 3 C
6
Sc 3 P
34
Smiles
c1([H])c([H])c(c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])n2)c2c(O[H])c1[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.01573
Chi 3 P
5.89531
Chi V 0
8.89018
Chi V 1
4.61318
Chi V 2
3.17521
C Count
11
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.20415
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
56.607
Chi 3 Ch
0
Dipole X
0.18972
Dipole Y
-1.83167
Dipole Z
7e-05
Iac Mean
1.63979
Is Chiral
0
Tcm Name
蜈蚣
Admet Bbb
-0.644
Chi V 3 C
0.34468
Chi V 3 P
2.29462
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
3
Hbd Count
2
Iac Total
44.2745
Jurs Rasa
0.67723
Jurs Rncg
0.2052
Jurs Rncs
9.71815
Jurs Rpcg
0.249
Jurs Rpcs
2.10492
Jurs Rpsa
0.32276
Jurs Sasa
371.971
Jurs Tasa
251.912
Jurs Tpsa
120.059
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.7701
Shadow Xz
30.1968
Shadow Yz
23.1463
Shadow Nu
3.17362
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/蜈蚣/Structure/2,8-dihydroxy-3,4-dimethoxyquinoline.mol2
Chi V 3 Ch
0
Dipole Mag
1.84146
Es Sum Aa N
3.855
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.226
Es Sum Ss O
10.145
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9704
Kappa 2 Am
4.14853
Kappa 3 Am
1.69173
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.876
Es Sum Aa Nh
0
Es Sum Aaa C
0.856
Es Sum Aas C
0.17
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
Es Sum S Ch3
2.869
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-46.3939
Jurs Dpsa 3
54.9318
Jurs Fnsa 1
0.56236
Jurs Fnsa 2
-0.98276
Jurs Fnsa 3
-0.11951
Jurs Fpsa 1
0.43763
Jurs Fpsa 2
0.34907
Jurs Fpsa 3
0.02816
Jurs Pnsa 1
209.183
Jurs Pnsa 2
-365.557
Jurs Pnsa 3
-44.4537
Jurs Ppsa 1
162.789
Jurs Ppsa 3
10.4781
Jurs Wnsa 1
77.8099
Jurs Wnsa 2
-135.977
Jurs Wnsa 3
-16.5355
Jurs Wpsa 1
60.5527
Jurs Wpsa 3
3.89756
Num Pi Bonds
0
Tcm Name En
Centipede (Scolopendra subspinipes)
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
70.752
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
2
Es Count Ss O
2
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
5
Num H Donors
2
Admet Alog P98
2.038
Admet Ext Ppb
-2.11912
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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 Fragments
1
Num Hydrogens
11
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.38284
Shadow Xyfrac
0.67786
Shadow Xzfrac
0.82304
Shadow Yzfrac
0.79328
Strain Energy
32.23
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
221.069
Molecular Sasa
391.254
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7906
Shadow Ylength
8.58151
Shadow Zlength
3.40009
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
3
Molecular Savol
346.402
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.04792
Admet Solubility
-2.587
Minimized Energy
8.5
Molecular Volume
169.78
Molecular Weight
221.209
Num Macro Chains
0
Molecular Formula
C11H11NO4
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
113.941
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.622
Admet Ext Hepatotoxic
1.86518
Admet Unknown Alog P98
0
Molecular Surface Area
228.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
71.81
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
10.8498
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.3571
Admet Ext Ppb Applicability#Mdpvalue
0.565185
Molecular Fractional Polar Surface Area
0.314
Admet Ext Hepatotoxic Applicability#Md
11.3696
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001792