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Herb: 2Ingredient: 1Target: 7Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7717
- Core Entity Id
- 11756
- Source Entity Count
- 1
- Preferred Name
- 6-isoinosine
- Name En
- Pubchem Id
- 11357654
- Smiles Canonical
- C1=NC(=O)NC2=C1N=CN2C3C(C(C(O3)CO)O)O
- Molecular Formula
- C10H12N4O5
- Molecular Weight
- 268.2290
- Inchikey
- PFUVWXNGEZZGDC-PILSHRGASA-N
- Inchi
- InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18)/t5-,6-,7-,9?/m1/s1
- Isomeric Smiles
- C1=NC(=O)NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.2689
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4820
- Polar Surface Area
- 129.1900
- Molecular Volume
- 188.6400
- Alogp
- -1.6230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Isoinosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Isoinosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-isoinosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-isoinosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛梗红毛五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GENG HONG MAO WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hispidus Girald Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
isoinosine
Role
alias
Source
TCMBank
Preferred
No
Name
Isoinosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
毛梗红毛五加MAO GENG HONG MAO WU JIAHispidus Girald Acanthopanaxisoinosine
Cross References
Trusted external identifiers retained for this final record.
Cas
72346-26-0
Herb
HBIN012477HBIN030825
Npass
NPC110907
Tcmid
11462
Tcm Id
3415
Pub Chem
1135765415333826
Tcmbank
TCMBANKIN057865TCMBANKIN058452TCMBANKIN008499
Etcm Ingredient
6-Isoinosine
Itcmdb Generated
ITX-INGREDIENT-DE467D0A4212ITX-INGREDIENT-FB8F85B2B7FE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
1.82028
Jy
1.9766
Bic
0.7965
Cic
0.52631
Phi
2.82332
Sic
0.8761
Log D
-0.8
Sc 0
19
Sc 1
21
Sc 2
31
Alog P
-1.623
Chi 0
13.5685
Chi 1
9.11339
Chi 2
8.36948
In Ch I
InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18)/t5-,6-,7-,9?/m1/s1
Mol Wt
268.229
Pmi X
89.6396
Energy
67.85
Sc 3 C
8
Sc 3 P
44
Smiles
C1=NC(=O)NC2=C1N=CN2C3C(C(C(O3)CO)O)O[C@@]1([H])(C([H])([H])O[H])O[C@@]([H])(n2c3c(C([H])=NC(=O)N3[H])nc2[H])[C@]([H])(O[H])[C@]1([H])O[H]
Zagreb
104
Chi 3 C
1.41515
Chi 3 P
7.62851
Chi V 0
9.67098
Chi V 1
5.65869
Chi V 2
4.30289
Kappa 1
13.9592
Kappa 2
5.41311
Kappa 3
2.38016
Mol Log P
-2.2689
Sc 3 Ch
0
Alog P Mr
59.997
Chi 3 Ch
0
Dipole X
8.58065
Dipole Y
3.45781
Dipole Z
-1.53561
Iac Mean
1.86231
In Ch Ikey
PFUVWXNGEZZGDC-PILSHRGASA-N
Is Chiral
0
Tcm Name
毛梗红毛五加
Chi V 3 C
0.56984
Chi V 3 P
3.14277
Es Sum D O
11.174
Es Sum T N
0
E Adj Equ
258.329
E Adj Mag
369.16
Hba Count
4
Hbd Count
4
Iac Total
57.7316
Jurs Rasa
0.40598
Jurs Rncg
0.14838
Jurs Rncs
6.35934
Jurs Rpcg
0.26395
Jurs Rpcs
2.9963
Jurs Rpsa
0.59401
Jurs Sasa
409.498
Jurs Tasa
166.252
Jurs Tpsa
243.247
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
67.5407
Shadow Xz
41.5926
Shadow Yz
26.6839
Shadow Nu
2.7125
Tcm Name2
MAO GENG HONG MAO WU JIA
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/4430.mol2
Reference
525
Chi V 3 Ch
0
Dipole Mag
9.37775
Es Sum Aa N
8.095
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
3.492
Es Sum S Oh
28.525
Es Sum Ss O
5.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.2354
Kappa 2 Am
4.38423
Kappa 3 Am
1.83143
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.113
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.395
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.235
Es Sum Dss C
-0.618
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.37
Es Sum Sss N
0
Jurs Dpsa 1
-57.3533
Jurs Dpsa 3
92.1683
Jurs Fnsa 1
0.57002
Jurs Fnsa 2
-1.51175
Jurs Fnsa 3
-0.18058
Jurs Fpsa 1
0.42997
Jurs Fpsa 2
0.54974
Jurs Fpsa 3
0.04449
Jurs Pnsa 1
233.426
Jurs Pnsa 2
-619.055
Jurs Pnsa 3
-73.9468
Jurs Ppsa 1
176.073
Jurs Ppsa 3
18.2215
Jurs Wnsa 1
95.5875
Jurs Wnsa 2
-253.502
Jurs Wnsa 3
-30.2811
Jurs Wpsa 1
72.1015
Jurs Wpsa 3
7.46169
Num Pi Bonds
0
Tcm Name En
Hispidus Girald Acanthopanax
Admet Psa 2 D
129.42
Es Count Aa N
2
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.458
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.743
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
-1.623
Admet Ext Ppb
-19.764
Drug Likeness
0.482
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
1
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
8
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.93579
Shadow Xyfrac
0.65243
Shadow Xzfrac
0.69531
Shadow Yzfrac
0.69918
Strain Energy
29.37
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
268.081
Molecular Sasa
426.813
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.738
Shadow Ylength
8.12685
Shadow Zlength
4.69605
Admet Bbb Level
4
Isomeric Smiles
C1=NC(=O)NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O
Molecular Savol
378.441
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.26101
Admet Solubility
-0.199
Canonical Smiles
C1=NC(=O)NC2=C1N=CN2C3C(C(C(O3)CO)O)O
Minimized Energy
38.48
Molecular Weight
268.080
Molecular Volume
188.64
Molecular Weight
268.226268.23
Num Macro Chains
0
Molecular Formula
C10H12N4O5
Molecular Formula
C10H12N4O5
Molecular Formula
C10H12N4O5
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
208.755
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.723
Admet Ext Hepatotoxic
-0.119783
Admet Unknown Alog P98
0
Molecular Surface Area
248.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
129.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.489
Admet Ext Ppb Applicability#Md
14.1509
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.7694
Admet Ext Ppb Applicability#Mdpvalue
0.000052
Molecular Fractional Polar Surface Area
0.52
Admet Ext Hepatotoxic Applicability#Md
9.47146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.242378
Quantitative Estimate Of Drug Likeness（Qed）
0.482