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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31605
- Core Entity Id
- 38318
- Source Entity Count
- 1
- Preferred Name
- Ranachrome 3
- Name En
- Pubchem Id
- 135415975
- Smiles Canonical
- C1=C(N=C2C(=O)NC(=NC2=N1)N)CO
- Molecular Formula
- C7H7N5O2
- Molecular Weight
- 193.1660
- Inchikey
- XGWIBNWDLMIPNF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
- Isomeric Smiles
- C1=C(N=C2C(=O)NC(=NC2=N1)N)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.2124
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5220
- Polar Surface Area
- 118.0400
- Molecular Volume
- 137.5400
- Alogp
- -0.6070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ranachrome 3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ranachrome 3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ranachrome 3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ranachrome 3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Amino-4-hydroxy-6-hydroxymethyl-pteridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-4-hydroxy-6-hydroxymethyl-pteridine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-6-(hydroxymethyl)pteridin-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-6-(hydroxymethyl)pteridin-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Pteridinone, 2-amino-6-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(1H)-Pteridinone, 2-amino-6-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(3H)-Pteridinone, 2-amino-6-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(3H)-Pteridinone, 2-amino-6-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxymethylpterin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxymethylpterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
712-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
712-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterin-6-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterin-6-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rana-pterin 3
Role
alias
Source
HERB_v2
Preferred
No
Name
Rana-pterin 3
Role
alias
Source
itcmdb_public
Preferred
No
Name
青蛙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING WA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pond Frog
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Amino-4-hydroxy-6-hydroxymethyl-pteridine2-amino-6-(hydroxymethyl)pteridin-4-ol4(1H)-Pteridinone, 2-amino-6-(hydroxymethyl)-4(3H)-Pteridinone, 2-amino-6-(hydroxymethyl)-6-Hydroxymethylpterin712-29-8Pterin-6-methanolRana-pterin 3青蛙QING WAPond Frog
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041919
Tcmid
18514
Pub Chem
135415975
Tcmbank
TCMBANKIN003873TCMBANKIN051483
Etcm Ingredient
Ranachrome 3
Itcmdb Generated
ITX-INGREDIENT-9543CF5EA8F1ITX-INGREDIENT-6E8144F2EC82
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52164
Jx
2.60506
Jy
2.79654
Bic
0.80816
Cic
0.28571
Phi
1.94871
Sic
0.92495
Log D
-0.61
Sc 0
14
Sc 1
15
Sc 2
21
Alog P
-0.607
Chi 0
10.1294
Chi 1
6.7027
Chi 2
6.06512
In Ch I
InChI=1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
Mol Wt
193.166
Pmi X
48.0229
Energy
28
Sc 3 C
5
Sc 3 P
27
Smiles
C1=C(N=C2C(=O)NC(=NC2=N1)N)CO
Zagreb
72
Chi 3 C
1.03125
Chi 3 P
4.94422
Chi V 0
7.04508
Chi V 1
3.79418
Chi V 2
2.59707
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.17283
Mol Log P
-1.2124
Sc 3 Ch
0
Alog P Mr
45.572
Chi 3 Ch
0
Dipole X
-1.19578
Dipole Y
-1.20874
Dipole Z
0.00016
Iac Mean
1.87266
In Ch Ikey
XGWIBNWDLMIPNF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
青蛙
Chi V 3 C
0.30492
Chi V 3 P
1.61777
Es Sum D O
0
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
4
Hbd Count
3
Iac Total
39.3261
Jurs Rasa
0.4153
Jurs Rncg
0.20905
Jurs Rncs
9.67661
Jurs Rpcg
0.20862
Jurs Rpcs
2.11634
Jurs Rpsa
0.58469
Jurs Sasa
335.67
Jurs Tasa
139.407
Jurs Tpsa
196.263
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
52.0757
Shadow Xz
31.6767
Shadow Yz
19.6283
Shadow Nu
3.37336
Tcm Name2
QING WA
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7252.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.70027
Es Sum Aa N
15.029
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.149
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.72566
Kappa 2 Am
3.12663
Kappa 3 Am
1.48693
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
0
Es Count T N
0
Es Sum Aa Ch
1.355
Es Sum Aa Nh
0
Es Sum Aaa C
0.331
Es Sum Aas C
-0.072
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
0
Es Sum S Nh2
5.295
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-114.432
Jurs Dpsa 3
77.9759
Jurs Fnsa 1
0.67045
Jurs Fnsa 2
-1.25058
Jurs Fnsa 3
-0.19607
Jurs Fpsa 1
0.32954
Jurs Fpsa 2
0.31883
Jurs Fpsa 3
0.03623
Jurs Pnsa 1
225.051
Jurs Pnsa 2
-419.782
Jurs Pnsa 3
-65.8136
Jurs Ppsa 1
110.619
Jurs Ppsa 3
12.1624
Jurs Wnsa 1
75.5429
Jurs Wnsa 2
-140.908
Jurs Wnsa 3
-22.0917
Jurs Wpsa 1
37.1315
Jurs Wpsa 3
4.08254
Num Pi Bonds
0
Tcm Name En
Pond Frog
Admet Psa 2 D
113.214
Es Count Aa N
4
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.258
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
-0.346
Admet Ext Ppb
-13.95
Drug Likeness
0.522
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
2
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
0
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.20086
Shadow Xyfrac
0.6048
Shadow Xzfrac
0.81226
Shadow Yzfrac
0.769
Strain Energy
29.64
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
193.06
Molecular Sasa
347.412
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4697
Shadow Ylength
7.50693
Shadow Zlength
3.40009
Admet Bbb Level
4
Isomeric Smiles
C1=C(N=C2C(=O)NC(=NC2=N1)N)CO
Molecular Savol
310.075
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.51757
Admet Solubility
-1.151
Canonical Smiles
C1=C(N=C2C(=O)NC(=NC2=N1)N)CO
Herb Alias Names
6-Hydroxymethylpterin712-29-82-amino-6-(hydroxymethyl)pteridin-4-olPterin-6-methanol6-(Hydroxymethyl)pterinRana-pterin 34(1H)-Pteridinone, 2-amino-6-(hydroxymethyl)-2-Amino-4-hydroxy-6-hydroxymethyl-pteridine4(3H)-Pteridinone, 2-amino-6-(hydroxymethyl)-
Minimized Energy
-1.64
Molecular Weight
193.060
Molecular Volume
137.54
Molecular Weight
193.16 g/mol
Num Macro Chains
0
Molecular Formula
C7H7N5O2
Molecular Formula
C7H7N5O2
Molecular Formula
C7H7N5O2
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
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
197.089
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.214
Admet Ext Hepatotoxic
2.36264
Admet Unknown Alog P98
0
Molecular Surface Area
195.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
118.04
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.567
Admet Ext Ppb Applicability#Md
12.9706
Fda Maximum Daily Dose (Fdamdd)
0.076
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.3156
Admet Ext Ppb Applicability#Mdpvalue
0.006199
Molecular Fractional Polar Surface Area
0.603
Admet Ext Hepatotoxic Applicability#Md
13.482
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.446