Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50812
- Core Entity Id
- 93823
- Source Entity Count
- 1
- Preferred Name
- glibenclamide
- Name En
- Pubchem Id
- 3488
- Smiles Canonical
- COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
- Molecular Formula
- C23H28ClN3O5S
- Molecular Weight
- 494.0040
- Inchikey
- ZNNLBTZKUZBEKO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.1400
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 121.9700
- Molecular Volume
- 370.0900
- Alogp
- 4.1400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
glibenclamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glibenclamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枳壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI KE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枳壳ZHI KE5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN035922
Etcm Ingredient
glibenclamide
Itcmdb Generated
ITX-INGREDIENT-0079ED21A486ITX-INGREDIENT-5DAF87A3B7D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08955
Jx
1.43983
Jy
1.52321
Bic
0.74465
Cic
0.95484
Phi
8.70905
Sic
0.81071
Log D
4.236
Sc 0
33
Sc 1
35
Sc 2
48
Alog P
4.14
Chi 0
23.8467
Chi 1
15.78
Chi 2
14.4139
Pmi X
312.971
Energy
114.15
Sc 3 C
12
Sc 3 P
58
Smiles
C1([H])([H])C([H])(N([H])C(N([H])S(c2c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)c3c([H])c(Cl)c([H])c([H])c3OC([H])([H])[H])c([H])c2[H])(=O)=O)=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
Zagreb
166
37 Flag
37
Chi 3 C
2.71886
Chi 3 P
11.1243
Chi V 0
19.9684
Chi V 1
12.684
Chi V 2
10.0272
C Count
23
Kappa 1
27.5853
Kappa 2
13.3472
Kappa 3
8.56123
N Count
3
O Count
5
P Count
0
Sc 3 Ch
0
S Count
1
Alog P Mr
126.481
Chi 3 Ch
0
Dipole X
10.7283
Dipole Y
0.97804
Dipole Z
-3.86885
Iac Mean
1.7502
Is Chiral
0
Tcm Name
枳壳
Chi V 3 C
1.34257
Chi V 3 P
7.08847
Es Sum D O
49.504
Es Sum T N
0
E Adj Equ
485.59
E Adj Mag
632.156
Hba Count
5
Hbd Count
3
Iac Total
106.763
Jurs Rasa
0.74768
Jurs Rncg
0.15083
Jurs Rncs
2.10098
Jurs Rpcg
0.64624
Jurs Rpcs
13.3054
Jurs Rpsa
0.25231
Jurs Sasa
737.007
Jurs Tasa
551.049
Jurs Tpsa
185.958
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
129.346
Shadow Xz
80.4825
Shadow Yz
35.1734
Shadow Nu
4.55938
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/glibenclamide.mol2
Chi V 3 Ch
0
Dipole Mag
11.4464
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
0
Es Sum Ss O
5.19
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.0114
Kappa 2 Am
11.4907
Kappa 3 Am
7.18145
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
10.98
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.019
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.022
Es Sum S Ch3
1.476
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
7.604
Es Sum Sss N
0
Jurs Dpsa 1
-459.134
Jurs Dpsa 3
117.751
Jurs Fnsa 1
0.81148
Jurs Fnsa 2
-3.04634
Jurs Fnsa 3
-0.10838
Jurs Fpsa 1
0.18851
Jurs Fpsa 2
0.42449
Jurs Fpsa 3
0.05139
Jurs Pnsa 1
598.07
Jurs Pnsa 2
-2245.17
Jurs Pnsa 3
-79.8756
Jurs Ppsa 1
138.937
Jurs Ppsa 3
37.8756
Jurs Wnsa 1
440.782
Jurs Wnsa 2
-1654.7
Jurs Wnsa 3
-58.8689
Jurs Wpsa 1
102.397
Jurs Wpsa 3
27.9146
Num Pi Bonds
0
Tcm Name En
ZHI KE
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
116.563
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.764
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.012
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
4.14
Admet Ext Ppb
43.6724
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
3
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
18
Organic Count
33
Rad Of Gyration
6.74585
Shadow Xyfrac
0.55714
Shadow Xzfrac
0.6574
Shadow Yzfrac
0.69076
Strain Energy
35.47
Es Count Ss Ch2
7
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
493.144
Molecular Sasa
740.449
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.6259
Shadow Ylength
9.8265
Shadow Zlength
5.18181
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
4
Molecular Savol
658.26
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.52055
Admet Solubility
-5.095
Minimized Energy
78.68
Molecular Weight
493.140
Molecular Volume
370.09
Molecular Weight
494.004
Num Macro Chains
0
Molecular Formula
C23H28ClN3O5S
Molecular Formula
C23H28ClN3O5S
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
187.923
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-7.067
Admet Ext Hepatotoxic
-12.6238
Admet Unknown Alog P98
0
Molecular Surface Area
475.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
121.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.253
Admet Ext Ppb Applicability#Md
10.8143
Fda Maximum Daily Dose (Fdamdd)
0.906
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.6673
Admet Ext Ppb Applicability#Mdpvalue
0.583579
Molecular Fractional Polar Surface Area
0.256
Admet Ext Hepatotoxic Applicability#Md
12.4681
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.519