Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 6Herb: 9Ingredient: 1Meta-analysis: 1Reference: 2Target: 18Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35163
- Core Entity Id
- 42270
- Source Entity Count
- 1
- Preferred Name
- Theobromine
- Name En
- Pubchem Id
- 5429
- Smiles Canonical
- CN1C=NC2=C1C(=O)NC(=O)N2C
- Molecular Formula
- C7H8N4O2
- Molecular Weight
- 180.1670
- Inchikey
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
- Isomeric Smiles
- CN1C=NC2=C1C(=O)NC(=O)N2C
- Cas Id
- 83-67-0
- Ob Score
- 69.2867
- Mol Logp
- -1.0397
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5620
- Polar Surface Area
- 67.2300
- Molecular Volume
- 131.3600
- Alogp
- -0.3060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Theobromine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Theobromine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Theobromine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Theobromine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
theobromine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Dihydroxy-3,7-dimethylpurine
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylxanthine
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-dimethylpurine-2,6-dione
Role
alias
Source
TCMBank
Preferred
No
Name
37T
Role
alias
Source
TCMBank
Preferred
No
Name
5-26-13-00553 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
5-26-13-00553 (Beilstein)
Role
alias
Source
TCMBank
Preferred
No
Name
83-67-0
Role
alias
Source
HERB_v2
Preferred
No
Name
83-67-0
Role
alias
Source
TCMBank
Preferred
No
Name
83-67-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AIDS022717
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001043
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0016464
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000947
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001758
Role
alias
Source
TCMBank
Preferred
No
Name
C07480
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-83-67-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2350
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28946
Role
alias
Source
TCMBank
Preferred
No
Name
Diurobromine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diurobromine
Role
alias
Source
TCMBank
Preferred
No
Name
Diurobromine
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_000611
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-494-2
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0101187
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3591
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000611
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000611
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000433
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003001
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005569
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001258
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000666
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000433
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1828
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-T-4500
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_001187
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000028407
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016023-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016023-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024123-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024123-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00024123-08
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000611
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5039
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP1_001017
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001001
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000874
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000874
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000874
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000874
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_1054
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012378
Role
alias
Source
TCMBank
Preferred
No
Name
SC 15090
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0002875.P003
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058357
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001049
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002868
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1500649
Role
alias
Source
TCMBank
Preferred
No
Name
Santheose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santheose
Role
alias
Source
HERB_v2
Preferred
No
Name
Santheose
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000985
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000279
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000403
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001387
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000053
Role
alias
Source
TCMBank
Preferred
No
Name
T4500_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Teobromin
Role
alias
Source
HERB_v2
Preferred
No
Name
Teobromin
Role
alias
Source
TCMBank
Preferred
No
Name
Teobromin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theobromin
Role
alias
Source
TCMBank
Preferred
No
Name
Theobromine
Role
alias
Source
TCMBank
Preferred
No
Name
Theobromine (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Theobromine [BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Theosalvose
Role
alias
Source
TCMBank
Preferred
No
Name
Theosalvose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theosalvose
Role
alias
Source
HERB_v2
Preferred
No
Name
Theostene
Role
alias
Source
TCMBank
Preferred
No
Name
Theostene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theostene
Role
alias
Source
HERB_v2
Preferred
No
Name
Thesal
Role
alias
Source
TCMBank
Preferred
No
Name
Thesal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thesal
Role
alias
Source
HERB_v2
Preferred
No
Name
Thesodate
Role
alias
Source
HERB_v2
Preferred
No
Name
Thesodate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thesodate
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: T56 BN DN FNVMVJ B1 F1
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthine, 3,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00002151
Role
alias
Source
TCMBank
Preferred
No
Name
c1095
Role
alias
Source
TCMBank
Preferred
No
Name
巴西香无患子;茶叶;黑子立国际蔘;苏丹可乐果;可可
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA XI XIANG WU HUAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guarana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI)2,6-Dihydroxy-3,7-dimethylpurine3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione3,7-Dimethylxanthine3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione3,7-dimethylpurine-2,6-dione37T5-26-13-00553 (Beilstein Handbook Reference)5-26-13-00553 (Beilstein)83-67-0AIDS022717BPBio1_001043BRN 0016464BSPBio_000947BSPBio_001758C07480CAS-83-67-0CCRIS 2350CHEBI:28946DiurobromineDivK1c_000611EINECS 201-494-2EU-0101187FEMA No. 3591IDI1_000611KBio1_000611KBio2_000433KBio2_003001KBio2_005569KBio3_001258KBioGR_000666KBioSS_000433LS-1828Lopac-T-4500Lopac0_001187MLS000028407NCGC00016023-01NCGC00016023-02NCGC00024123-04NCGC00024123-05NCGC00024123-08NINDS_000611NSC5039PDSP1_001017PDSP2_001001Prestwick0_000874Prestwick1_000874Prestwick2_000874Prestwick3_000874Prestwick_1054SBB012378SC 15090SDCCGMLS-0002875.P003SMR000058357SPBio_001049SPBio_002868SPECTRUM1500649SantheoseSpectrum2_000985Spectrum3_000279Spectrum4_000403Spectrum5_001387Spectrum_000053T4500_SIGMATeobrominTheobrominTheobromine (natural)Theobromine [BAN]TheosalvoseTheosteneThesalThesodateWLN: T56 BN DN FNVMVJ B1 F1Xanthine, 3,7-dimethyl-ZINC00002151c1095巴西香无患子;茶叶;黑子立国际蔘;苏丹可乐果;可可BA XI XIANG WU HUAN ZIGuarana
Cross References
Trusted external identifiers retained for this final record.
Cas
83-67-0
Hit
C0442
Herb
HBIN046280
Npass
NPC119133
Tcmid
21294
Tcmsp
MOL006527
Sym Map
SMIT08131
Tcm Id
24035501
Pub Chem
5429
Tcmbank
TCMBANKIN011697TCMBANKIN057412
Drug Bank
DB01412
Etcm Ingredient
Theobromine
Itcmdb Generated
ITX-INGREDIENT-EB2036C6C4C9ITX-INGREDIENT-F831889D0A47
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.45547
Jy
2.6682
Bic
0.80598
Cic
0.30769
Phi
1.38701
Sic
0.91684
Log D
0.414
Sc 0
13
Sc 1
14
Sc 2
21
Type
Other ingredients
Alog P
-0.306
Chi 0
9.58542
Chi 1
6.10906
Chi 2
5.84522
In Ch I
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Mol Wt
180.167
Pmi X
57.4948
Cas Id
83-67-0
Energy
33.05
Sc 3 C
6
Sc 3 P
29
Smiles
CN1C=NC2=C1C(=O)NC(=O)N2C
Zagreb
70
Chi 3 C
1.14675
Chi 3 P
5.08034
Chi V 0
7.23548
Chi V 1
3.7135
Chi V 2
2.84598
Kappa 1
9.55102
Kappa 2
3.29251
Kappa 3
1.42687
Mol Log P
-1.0397
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
44.436
Chi 3 Ch
0
Dipole X
-0.17612
Dipole Y
-0.13687
Dipole Z
0.00018
Iac Mean
1.83748
In Ch Ikey
YAPQBXQYLJRXSA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.286719669.2867269.287
Suppress
0
Tcm Name
巴西香无患子;茶叶;黑子立国际蔘;苏丹可乐果;可可
Admet Bbb
-1.255
Chi V 3 C
0.44347
Chi V 3 P
1.97561
Es Sum D O
22.334
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
0.52853
Jurs Rncg
0.18525
Jurs Rncs
7.34441
Jurs Rpcg
0.33016
Jurs Rpcs
3.5087
Jurs Rpsa
0.47146
Jurs Sasa
315.768
Jurs Tasa
166.895
Jurs Tpsa
148.873
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.4989
Shadow Xz
26.2041
Shadow Yz
21.2817
Shadow Nu
2.83176
Tcm Name2
BA XI XIANG WU HUAN ZI
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8390.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.22304
Es Sum Aa N
7.789
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
0.91462
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
1.249
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.443
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.004
Es Sum S Ch3
2.976
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.136
Es Sum Sss N
1.239
Jurs Dpsa 1
-55.8856
Jurs Dpsa 3
43.8366
Jurs Fnsa 1
0.58849
Jurs Fnsa 2
-0.85797
Jurs Fnsa 3
-0.10267
Jurs Fpsa 1
0.4115
Jurs Fpsa 2
0.38969
Jurs Fpsa 3
0.03616
Jurs Pnsa 1
185.827
Jurs Pnsa 2
-270.918
Jurs Pnsa 3
-32.4184
Jurs Ppsa 1
129.941
Jurs Ppsa 3
11.4182
Jurs Wnsa 1
58.6781
Jurs Wnsa 2
-85.5473
Jurs Wnsa 3
-10.2367
Jurs Wpsa 1
41.0312
Jurs Wpsa 3
3.6055
Num Pi Bonds
0
Tcm Name En
Guarana
Admet Psa 2 D
67.373
Es Count Aa N
2
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
-0.112
Admet Ext Ppb
-16.2879
Drug Likeness
0.562
Es Count Aa Ch
1
Es Count Aa Nh
0
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
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
1.95367
Shadow Xyfrac
0.64795
Shadow Xzfrac
0.80045
Shadow Yzfrac
0.78888
Strain Energy
12.78
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
336.443
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.6282
Shadow Ylength
7.93419
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
CN1C=NC2=C1C(=O)NC(=O)N2C
Molecular Savol
298.731
Molecule Weight
180.19
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.78478
Admet Solubility
-1.309
Canonical Smiles
CN1C=NC2=C1C(=O)NC(=O)N2C
Herb Alias Names
83-67-03,7-DimethylxanthineDiurobromineTheosalvoseSantheoseTeobrominTheosteneThesodateThesal
Minimized Energy
20.27
Molecular Weight
180.060
Molecular Volume
131.36
Molecular Weight
180.16
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
108.993
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.649
Admet Ext Hepatotoxic
-6.50046
Admet Unknown Alog P98
0
Molecular Surface Area
191.29
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
67.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.323
Admet Ext Ppb Applicability#Md
10.5292
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7279
Admet Ext Ppb Applicability#Mdpvalue
0.722483
Molecular Fractional Polar Surface Area
0.351
Admet Ext Hepatotoxic Applicability#Md
8.25344
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.806495
Quantitative Estimate Of Drug Likeness（Qed）
0.562