Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 5Herb: 4Ingredient: 1Meta-analysis: 5Reference: 2Target: 18Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35165
- Core Entity Id
- 42272
- Source Entity Count
- 1
- Preferred Name
- Theophylline
- Name En
- Pubchem Id
- 2153
- Smiles Canonical
- CN1C2=C(C(=O)N(C1=O)C)NC=N2
- Molecular Formula
- C7H8N4O2
- Molecular Weight
- 180.1670
- Inchikey
- ZFXYFBGIUFBOJW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
- Isomeric Smiles
- CN1C2=C(C(=O)N(C1=O)C)NC=N2
- Cas Id
- Ob Score
- Mol Logp
- -1.0397
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5620
- Polar Surface Area
- 69.3000
- Molecular Volume
- 131.7100
- Alogp
- -0.3060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Theophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Theophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Theophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
theophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dimethylxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethylxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-55-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-55-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Elixophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elixophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Nuelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Nuelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Respbid
Role
alias
Source
HERB_v2
Preferred
No
Name
Respbid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theocin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theocin
Role
alias
Source
HERB_v2
Preferred
No
Name
Theolair
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theolair
Role
alias
Source
HERB_v2
Preferred
No
Name
Theophyllin
Role
alias
Source
HERB_v2
Preferred
No
Name
Theophyllin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theophylline anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theophylline anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dimethylxanthine58-55-9ElixophyllinNuelinRespbidTheocinTheolairTheophyllinTheophylline anhydrous茶叶CHA YECommon Tea
Cross References
Trusted external identifiers retained for this final record.
Hit
C0443
Herb
HBIN046282
Npass
NPC252603
Tcmid
21296
Tcm Id
24036500
Pub Chem
2153
Tcmbank
TCMBANKIN000114TCMBANKIN057413
Drug Bank
DB00277
Etcm Ingredient
Theophylline
Itcmdb Generated
ITX-INGREDIENT-68A74CF05905ITX-INGREDIENT-127E1FEC1C01
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.42449
Jy
2.63744
Bic
0.73288
Cic
0.61538
Phi
1.38701
Sic
0.83369
Log D
0.403
Sc 0
13
Sc 1
14
Sc 2
21
Alog P
-0.306
Chi 0
9.58542
Chi 1
6.12589
Chi 2
5.69508
In Ch I
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
Mol Wt
180.167
Pmi X
61.7295
Energy
29.82
Sc 3 C
6
Sc 3 P
30
Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
Zagreb
70
Chi 3 C
1.04196
Chi 3 P
5.46358
Chi V 0
7.23548
Chi V 1
3.71758
Chi V 2
2.8069
Kappa 1
9.55102
Kappa 2
3.29251
Kappa 3
1.33333
Mol Log P
-1.039700000000001
Sc 3 Ch
0
Alog P Mr
44.436
Chi 3 Ch
0
Dipole X
-0.2087
Dipole Y
0.26814
Dipole Z
1e-05
Iac Mean
1.83748
In Ch Ikey
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
茶叶
Admet Bbb
-1.157
Chi V 3 C
0.42257
Chi V 3 P
2.02939
Es Sum D O
22.814
Es Sum T N
0
E Adj Equ
146.921
E Adj Mag
226.477
Hba Count
3
Hbd Count
1
Iac Total
38.5872
Jurs Rasa
0.54307
Jurs Rncg
0.18538
Jurs Rncs
7.54821
Jurs Rpcg
0.32848
Jurs Rpcs
3.17347
Jurs Rpsa
0.45692
Jurs Sasa
317.1
Jurs Tasa
172.208
Jurs Tpsa
144.892
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.5447
Shadow Xz
25.3678
Shadow Yz
23.4717
Shadow Nu
2.70362
Tcm Name2
CHA YE
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8391.mol2
Reference
6658;6, 658, 5507
Chi V 3 Ch
0
Dipole Mag
0.33978
Es Sum Aa N
3.875
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.78133
Kappa 2 Am
2.31723
Kappa 3 Am
0.85079
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.394
Es Sum Aa Nh
2.692
Es Sum Aaa C
0
Es Sum Aas C
0.734
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.722
Es Sum S Ch3
3.009
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.368
Jurs Dpsa 1
64.0285
Jurs Dpsa 3
43.9636
Jurs Fnsa 1
0.39904
Jurs Fnsa 2
-0.58078
Jurs Fnsa 3
-0.10042
Jurs Fpsa 1
0.60095
Jurs Fpsa 2
0.57648
Jurs Fpsa 3
0.03822
Jurs Pnsa 1
126.536
Jurs Pnsa 2
-184.165
Jurs Pnsa 3
-31.841
Jurs Ppsa 1
190.564
Jurs Ppsa 3
12.1226
Jurs Wnsa 1
40.1245
Jurs Wnsa 2
-58.3987
Jurs Wnsa 3
-10.0968
Jurs Wpsa 1
60.4279
Jurs Wpsa 3
3.84407
Num Pi Bonds
0
Tcm Name En
Common Tea
Admet Psa 2 D
67.622
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
0
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
6
Num H Donors
1
Admet Alog P98
0.218
Admet Ext Ppb
-20.8452
Drug Likeness
0.562
Es Count Aa Ch
1
Es Count Aa Nh
1
Es Count Aaa C
0
Es Count Aas C
2
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
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
2.03692
Shadow Xyfrac
0.61907
Shadow Xzfrac
0.81159
Shadow Yzfrac
0.79292
Strain Energy
11.67
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
180.065
Molecular Sasa
324.12
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.19274
Shadow Ylength
8.70585
Shadow Zlength
3.40015
Admet Bbb Level
3
Isomeric Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
Molecular Savol
286.916
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.2699
Admet Solubility
-1.598
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)NC=N2
Herb Alias Names
58-55-91,3-DimethylxanthineElixophyllinTheophylline anhydrousTheophyllinTheolairNuelinRespbidTheocin
Minimized Energy
18.15
Molecular Weight
180.060
Molecular Volume
131.71
Molecular Weight
180.16 g/mol
Num Macro Chains
0
Molecular Formula
C7H8N4O2
Molecular Formula
C7H8N4O2
Molecular Formula
C7H8N4O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
96.1264
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
0.024
Admet Ext Hepatotoxic
-7.21665
Admet Unknown Alog P98
0
Molecular Surface Area
193.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
69.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.296
Admet Ext Ppb Applicability#Md
9.87034
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6478
Admet Ext Ppb Applicability#Mdpvalue
0.931533
Molecular Fractional Polar Surface Area
0.358
Admet Ext Hepatotoxic Applicability#Md
8.24954
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.807921
Quantitative Estimate Of Drug Likeness（Qed）
0.562