Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45757
- Core Entity Id
- 88768
- Source Entity Count
- 1
- Preferred Name
- Wuweizi Alcohol B
- Name En
- Pubchem Id
- 3001662
- Smiles Canonical
- COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)C2
- Molecular Formula
- C23H28O7
- Molecular Weight
- 416.4640
- Inchikey
- ZWRRJEICIPUPHZ-MYODQAERSA-N
- Inchi
- InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8510
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 75.6100
- Molecular Volume
- 345.7400
- Alogp
- 3.8510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wuweizi Alcohol B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wuweizi Alcohol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wuweizi alcohol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
五味子(北五味子)WU WEI ZIChinese MagnoIiavine
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT27465
Tcmbank
TCMBANKIN019412
Itcmdb Generated
ITX-INGREDIENT-25F9127A0007ITX-INGREDIENT-F48F87EB36AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57355
Jx
2.05519
Jy
2.17276
Bic
0.67611
Cic
1.33333
Phi
5.71489
Sic
0.72827
Log D
3.851
Sc 0
30
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
3.851
Chi 0
21.629
Chi 1
14.3552
Chi 2
13.2152
Pmi X
370.927
Energy
126.31
Sc 3 C
15
Sc 3 P
73
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])O2)c2c3OC([H])([H])[H])c34)c4c1OC([H])([H])[H]
Zagreb
166
Chi 3 C
2.68782
Chi 3 P
11.8734
Chi V 0
18.2501
Chi V 1
9.89832
Chi V 2
7.99629
Kappa 1
23.168
Kappa 2
9.0944
Kappa 3
3.97222
Sc 3 Ch
0
Version
v2
Alog P Mr
111.074
Chi 3 Ch
0
Dipole X
2.91692
Dipole Y
-5.66625
Dipole Z
1.1612
Iac Mean
1.40454
Is Chiral
0
Suppress
0
Tcm Name
五味子(北五味子)
Admet Bbb
-0.141
Chi V 3 C
1.43784
Chi V 3 P
6.20311
Es Sum D O
0
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
6
Hbd Count
0
Iac Total
81.4635
Jurs Rasa
0.84904
Jurs Rncg
0.14729
Jurs Rncs
4.19811
Jurs Rpcg
0.13598
Jurs Rpcs
6.66715
Jurs Rpsa
0.15095
Jurs Sasa
574.913
Jurs Tasa
488.124
Jurs Tpsa
86.7884
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
106.835
Shadow Xz
56.9226
Shadow Yz
51.4339
Shadow Nu
2.34254
Tcm Name2
WU WEI ZI
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/8984.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
6.47789
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
11.293
Es Sum Ss O
34.244
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3943
Kappa 2 Am
8.01368
Kappa 3 Am
3.40027
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.869
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.852
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
10.272
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
91.6995
Jurs Dpsa 3
58.2419
Jurs Fnsa 1
0.42024
Jurs Fnsa 2
-1.11123
Jurs Fnsa 3
-0.06303
Jurs Fpsa 1
0.57975
Jurs Fpsa 2
0.6767
Jurs Fpsa 3
0.03828
Jurs Pnsa 1
241.607
Jurs Pnsa 2
-638.856
Jurs Pnsa 3
-36.2326
Jurs Ppsa 1
333.306
Jurs Ppsa 3
22.0093
Jurs Wnsa 1
138.903
Jurs Wnsa 2
-367.286
Jurs Wnsa 3
-20.8306
Jurs Wpsa 1
191.622
Jurs Wpsa 3
12.6534
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine
Admet Psa 2 D
74.396
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.181
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.02
Es Sum Sss Nh
0
Es Sum Ssss C
-0.944
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
3.851
Admet Ext Ppb
3.23188
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
6
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
28
Num Ring Bonds
22
Organic Count
30
Rad Of Gyration
3.52798
Shadow Xyfrac
0.62322
Shadow Xzfrac
0.61486
Shadow Yzfrac
0.70286
Strain Energy
82.71
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
416.184
Molecular Sasa
632.096
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7264
Shadow Ylength
11.6405
Shadow Zlength
6.28649
Admet Bbb Level
2
Molecular Savol
549.562
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34486
Admet Solubility
-5.398
Minimized Energy
43.6
Molecular Volume
345.74
Molecular Weight
416.464
Num Macro Chains
0
Molecular Formula
C23H28O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
88.3371
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.568
Admet Ext Hepatotoxic
2.93641
Admet Unknown Alog P98
0
Molecular Surface Area
439.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
75.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.88573
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0841
Admet Ext Ppb Applicability#Mdpvalue
0.928677
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
10.481
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002457
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.02825