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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22111
- Core Entity Id
- 27761
- Source Entity Count
- 1
- Preferred Name
- Indole-3-acetonrtrile-6-o-beta-d-glucopytanoside
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C16H18N2O6
- Molecular Weight
- 334.3240
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.1350
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 138.9600
- Molecular Volume
- 258.6200
- Alogp
- -0.1350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Indole-3-acetonrtrile-6-o-beta-d-glucopytanoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Indole-3-acetonrtrile-6-o-beta-d-glucopytanoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
indole-3-acetonrtrile-6-o-beta-d-glucopytanoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030116
Tcmid
31310
Tcmbank
TCMBANKIN037465
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93872
Jx
1.7191
Jy
1.82438
Bic
0.78081
Cic
0.64624
Phi
4.81961
Sic
0.85905
Log D
-0.135
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
-0.135
Chi 0
17.2672
Chi 1
11.5452
Chi 2
10.2063
Pmi X
123.106
Energy
91.44
Sc 3 C
9
Sc 3 P
51
Zagreb
126
Chi 3 C
1.58422
Chi 3 P
9.23483
Chi V 0
12.6629
Chi V 1
7.48973
Chi V 2
5.67132
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.90772
Sc 3 Ch
0
Alog P Mr
81.556
Chi 3 Ch
0
Dipole X
0.14131
Dipole Y
-0.73859
Dipole Z
0.15221
Iac Mean
1.66449
Is Chiral
0
Chi V 3 C
0.72442
Chi V 3 P
4.10908
Es Sum D O
0
Es Sum T N
8.794
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
2
Hbd Count
5
Iac Total
69.9089
Jurs Rasa
0.59288
Jurs Rncg
0.14086
Jurs Rncs
7.36536
Jurs Rpcg
0.19756
Jurs Rpcs
2.24271
Jurs Rpsa
0.40711
Jurs Sasa
536.176
Jurs Tasa
317.888
Jurs Tpsa
218.287
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
94.2666
Shadow Xz
55.7472
Shadow Yz
24.758
Shadow Nu
4.44357
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4269.mol2
Reference
855
Chi V 3 Ch
0
Dipole Mag
0.76723
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
38.69
Es Sum Ss O
10.861
Es Sum T Ch
0
Es Sum Ts C
2.089
Kappa 1 Am
16.8534
Kappa 2 Am
6.86334
Kappa 3 Am
3.16888
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
1
Es Sum Aa Ch
6.846
Es Sum Aa Nh
3.033
Es Sum Aaa C
1.639
Es Sum Aas C
1.24
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
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.548
Jurs Dpsa 3
106.094
Jurs Fnsa 1
0.72431
Jurs Fnsa 2
-2.02362
Jurs Fnsa 3
-0.17356
Jurs Fpsa 1
0.27568
Jurs Fpsa 2
0.26802
Jurs Fpsa 3
0.02431
Jurs Pnsa 1
388.362
Jurs Pnsa 2
-1085.01
Jurs Pnsa 3
-93.0551
Jurs Ppsa 1
147.814
Jurs Ppsa 3
13.0391
Jurs Wnsa 1
208.23
Jurs Wnsa 2
-581.758
Jurs Wnsa 3
-49.8939
Jurs Wpsa 1
79.2543
Jurs Wpsa 3
6.99127
Num Pi Bonds
0
Admet Psa 2 D
139.112
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-0.232
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.631
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.135
Admet Ext Ppb
-16.3797
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
2
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
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.58743
Shadow Xyfrac
0.6373
Shadow Xzfrac
0.77724
Shadow Yzfrac
0.74376
Strain Energy
44.87
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
334.116
Molecular Sasa
505.929
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.8524
Shadow Ylength
8.28543
Shadow Zlength
4.01758
Admet Bbb Level
4
Molecular Savol
446.341
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-10.1785
Admet Solubility
-1.361
Minimized Energy
46.57
Molecular Volume
258.62
Molecular Weight
334.324
Num Macro Chains
0
Molecular Formula
C16H18N2O6
Molecular Formula
C16H18N2O6
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
232.476
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.316
Admet Ext Hepatotoxic
-2.0015
Admet Unknown Alog P98
0
Molecular Surface Area
324.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
138.96
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
13.8273
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.354
Admet Ext Ppb Applicability#Mdpvalue
0.000225
Molecular Fractional Polar Surface Area
0.428
Admet Ext Hepatotoxic Applicability#Md
12.32
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.2e-05