Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7703
- Core Entity Id
- 11741
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxymethyllumazin
- Name En
- Pubchem Id
- 6325373
- Smiles Canonical
- C1=C(N=C2C(=N1)NC(=O)NC2=O)CO
- Molecular Formula
- C7H6N4O3
- Molecular Weight
- 194.1500
- Inchikey
- SQXCACKAQINDFU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)
- Isomeric Smiles
- C1=C(N=C2C(=N1)NC(=O)NC2=O)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.5013
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 104.2100
- Molecular Volume
- 130.6800
- Alogp
- -1.1590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Hydroxymethyllumazin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Hydroxymethyllumazin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-hydroxymethyllumazin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxymethyllumazin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxymethyllumazin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10129-99-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
10129-99-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione
Role
alias
Source
TCMBank
Preferred
No
Name
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)-1H-pteridine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)-1H-pteridine-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(hydroxymethyl)-1H-pteridine-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxymethyllumazine, 8CI
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxymethyllumazine, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxymethyllumazine, 8CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O3DGV
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:169125
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169125
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401260077
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401260077
Role
alias
Source
itcmdb_public
Preferred
No
Name
博彩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spinish
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10129-99-46-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione6-(hydroxymethyl)-1H-pteridine-2,4-dione6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione6-Hydroxymethyllumazine, 8CIAC1O3DGVCHEBI:169125DTXSID401260077博彩BO CAISpinish
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012458
Npass
NPC202244
Tcmid
10499
Sym Map
SMIT15890
Pub Chem
6325373
Tcmbank
TCMBANKIN029512TCMBANKIN054513
Etcm Ingredient
6-Hydroxymethyllumazin
Itcmdb Generated
ITX-INGREDIENT-B2BFF526A43FITX-INGREDIENT-B3894B8A8B2A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.34868
Jy
2.5318
Bic
0.78177
Cic
0.42857
Phi
1.85889
Sic
0.88743
Log D
-1.075
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
-1.159
Chi 0
10.1294
Chi 1
6.7027
Chi 2
6.06512
In Ch I
InChI=1S/C7H6N4O3/c12-2-3-1-8-5-4(9-3)6(13)11-7(14)10-5/h1,12H,2H2,(H2,8,10,11,13,14)
Mol Wt
194.15
Pmi X
46.4565
Energy
18.25
Sc 3 C
5
Sc 3 P
27
Smiles
C1=C(N=C2C(=N1)NC(=O)NC2=O)CO
Zagreb
72
Chi 3 C
1.03125
Chi 3 P
4.94422
Chi V 0
6.94259
Chi V 1
3.79572
Chi V 2
2.62491
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.17283
Mol Log P
-1.5013
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.418
Chi 3 Ch
0
Dipole X
-3.5974
Dipole Y
-1.59269
Dipole Z
0.00051
Iac Mean
1.92612
In Ch Ikey
SQXCACKAQINDFU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
博彩
Chi V 3 C
0.30515
Chi V 3 P
1.65845
Es Sum D O
22.038
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
4
Hbd Count
3
Iac Total
38.5224
Jurs Rasa
0.27811
Jurs Rncg
0.20805
Jurs Rncs
9.63007
Jurs Rpcg
0.27422
Jurs Rpcs
2.9142
Jurs Rpsa
0.72188
Jurs Sasa
331.74
Jurs Tasa
92.263
Jurs Tpsa
239.477
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
51.4555
Shadow Xz
31.3528
Shadow Yz
19.2461
Shadow Nu
3.35245
Tcm Name2
BO CAI
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/4123.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
3.93419
Es Sum Aa N
7.583
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.755
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.57259
Kappa 2 Am
3.03578
Kappa 3 Am
1.43335
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.289
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.391
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.25
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4.329
Es Sum Sss N
0
Jurs Dpsa 1
-108.086
Jurs Dpsa 3
75.7217
Jurs Fnsa 1
0.6629
Jurs Fnsa 2
-1.24248
Jurs Fnsa 3
-0.18621
Jurs Fpsa 1
0.33709
Jurs Fpsa 2
0.38147
Jurs Fpsa 3
0.04205
Jurs Pnsa 1
219.913
Jurs Pnsa 2
-412.18
Jurs Pnsa 3
-61.771
Jurs Ppsa 1
111.827
Jurs Ppsa 3
13.9507
Jurs Wnsa 1
72.9538
Jurs Wnsa 2
-136.736
Jurs Wnsa 3
-20.4919
Jurs Wpsa 1
37.0973
Jurs Wpsa 3
4.62801
Num Pi Bonds
0
Tcm Name En
Spinish
Admet Psa 2 D
103.559
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.305
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
7
Num H Donors
3
Admet Alog P98
-0.964
Admet Ext Ppb
-9.93675
Drug Likeness
0.511
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.25662
Shadow Xyfrac
0.61308
Shadow Xzfrac
0.80896
Shadow Yzfrac
0.76876
Strain Energy
19.75
Es Count Ss Ch2
1
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
194.044
Molecular Sasa
345.169
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3987
Shadow Ylength
7.36301
Shadow Zlength
3.40009
Admet Bbb Level
4
Isomeric Smiles
C1=C(N=C2C(=N1)NC(=O)NC2=O)CO
Molecular Savol
309.087
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.6238
Admet Solubility
-0.555
Canonical Smiles
C1=C(N=C2C(=N1)NC(=O)NC2=O)CO
Herb Alias Names
6-(Hydroxymethyl)-2,4(1H,3H)-pteridinedione6-Hydroxymethyllumazine, 8CI6-(hydroxymethyl)-2,3,4,8-tetrahydropteridine-2,4-dione10129-99-46-(hydroxymethyl)-1H-pteridine-2,4-dioneCHEBI:169125DTXSID401260077
Minimized Energy
-1.5
Molecular Weight
194.040
Molecular Volume
130.68
Molecular Weight
194.15 g/mol
Molecule Formula
C7H6N4O3
Num Macro Chains
0
Molecular Formula
C7H6N4O3
Molecular Formula
C7H6N4O3
Molecular Formula
C7H6N4O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
164.457
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.472
Admet Ext Hepatotoxic
-2.7004
Admet Unknown Alog P98
0
Molecular Surface Area
182.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
104.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.476
Admet Ext Ppb Applicability#Md
13.7413
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.2388
Admet Ext Ppb Applicability#Mdpvalue
0.000325
Molecular Fractional Polar Surface Area
0.57
Admet Ext Hepatotoxic Applicability#Md
9.27602
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.324213
Quantitative Estimate Of Drug Likeness（Qed）
0.511