Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55916
- Core Entity Id
- 98927
- Source Entity Count
- 1
- Preferred Name
- 干地黄
- Name En
- Pubchem Id
- 264
- Smiles Canonical
- CCCC(=O)O
- Molecular Formula
- C4H8O2
- Molecular Weight
- 88.1051
- Inchikey
- FERIUCNNQQJTOY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.9180
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 79.2300
- Alogp
- 0.9180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN054225
Itcmdb Generated
ITX-INGREDIENT-FEF7BAB65DEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
2.69323
Jy
2.87626
Bic
1
Cic
-0.00001
Phi
2.67048
Sic
1
Log D
-0.524
Sc 0
6
Sc 1
5
Sc 2
5
Alog P
0.918
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
Pmi X
7.07215
Energy
1.34
Sc 3 C
1
Sc 3 P
3
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
20
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
3.76967
Chi V 1
1.98839
Chi V 2
1.14373
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Sc 3 Ch
0
Alog P Mr
21.871
Chi 3 Ch
0
Dipole X
-0.3757
Dipole Y
-0.40786
Dipole Z
-0.00031
Iac Mean
1.37878
Is Chiral
0
Tcm Name
干地黄
Admet Bbb
-0.473
Chi V 3 C
0.06454
Chi V 3 P
0.46386
Es Sum D O
9.599
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
1
Hbd Count
0
Iac Total
19.303
Jurs Rasa
0.53938
Jurs Rncg
0.4671
Jurs Rncs
24.9244
Jurs Rpcg
0.88592
Jurs Rpcs
9.20089
Jurs Rpsa
0.46061
Jurs Sasa
233.295
Jurs Tasa
125.835
Jurs Tpsa
107.46
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
28.1283
Shadow Xz
21.9676
Shadow Yz
12.7053
Shadow Nu
2.40932
Tcm Name2
GAN DI HUANG
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/6332.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.55451
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
7.913
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.63
Kappa 2 Am
2.84598
Kappa 3 Am
5.01022
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.711
Es Sum S Ch3
1.841
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.592
Jurs Dpsa 3
38.7718
Jurs Fnsa 1
0.82917
Jurs Fnsa 2
-0.58892
Jurs Fnsa 3
-0.15051
Jurs Fpsa 1
0.17082
Jurs Fpsa 2
0.04977
Jurs Fpsa 3
0.01569
Jurs Pnsa 1
193.443
Jurs Pnsa 2
-137.391
Jurs Pnsa 3
-35.1112
Jurs Ppsa 1
39.8518
Jurs Ppsa 3
3.66057
Jurs Wnsa 1
45.1294
Jurs Wnsa 2
-32.0526
Jurs Wnsa 3
-8.19128
Jurs Wpsa 1
9.29723
Jurs Wpsa 3
0.85399
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried Root
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.023
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
2
Num H Donors
1
Admet Alog P98
0.918
Admet Ext Ppb
-3.97968
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
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
8
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.85767
Shadow Xyfrac
0.67542
Shadow Xzfrac
0.78861
Shadow Yzfrac
0.73504
Strain Energy
1.58
Es Count Ss Ch2
2
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
88.0524
Molecular Sasa
253.097
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.19229
Shadow Ylength
5.0835
Shadow Zlength
3.40024
Admet Bbb Level
2
Molecular Savol
220.289
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.15551
Admet Solubility
-0.444
Minimized Energy
-0.24
Molecular Volume
79.23
Molecular Weight
88.1051
Num Macro Chains
0
Molecular Formula
C4H8O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.449
Admet Ext Hepatotoxic
-6.24017
Admet Unknown Alog P98
0
Molecular Surface Area
110.86
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.312
Admet Ext Ppb Applicability#Md
6.24041
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.92588
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.336
Admet Ext Hepatotoxic Applicability#Md
6.44143
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.795846
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999722