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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30854
- Core Entity Id
- 37477
- Source Entity Count
- 1
- Preferred Name
- Pseudo-gamaschisandrin
- Name En
- Pubchem Id
- 163036266
- Smiles Canonical
- COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c3c1OCO3)C[C@@H](C)[C@H](C)C2
- Molecular Formula
- C23H28O6
- Molecular Weight
- 400.4650
- Inchikey
- MXQNEADTXQGZEJ-CHWSQXEVSA-N
- Inchi
- InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(26-5)22(27-6)18(14)19-15(8-13(12)2)10-17(25-4)21-23(19)29-11-28-21/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0670
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 55.3800
- Molecular Volume
- 336.1300
- Alogp
- 5.0670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudo-gamaschisandrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudo-gamaschisandrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudo-gamaschisandrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudo-gamaschisandrin
Role
preferred
Source
itcmdb_public
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.
Herb
HBIN041022
Tcmid
31858
Tcmbank
TCMBANKIN037200
Etcm Ingredient
Pseudo-gamaschisandrin
Itcmdb Generated
ITX-INGREDIENT-B881630D47CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.34074
Jx
2.03101
Jy
2.14194
Bic
0.63658
Cic
1.51724
Phi
5.7489
Sic
0.68768
Log D
5.067
Sc 0
29
Sc 1
32
Sc 2
47
Alog P
5.067
Chi 0
20.7064
Chi 1
14.0319
Chi 2
12.3117
Pmi X
375.051
Energy
127.99
Sc 3 C
12
Sc 3 P
70
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])O2)c23)c34)c4c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
158
Chi 3 C
1.90462
Chi 3 P
11.4307
Chi V 0
17.8802
Chi V 1
9.85142
Chi V 2
7.71999
Kappa 1
22.2031
Kappa 2
9.24038
Kappa 3
3.86285
Sc 3 Ch
0
Alog P Mr
109.393
Chi 3 Ch
0
Dipole X
1.92042
Dipole Y
-1.32789
Dipole Z
0.64229
Iac Mean
1.37398
Is Chiral
0
Tcm Name
五味子(北五味子)
Admet Bbb
0.564
Chi V 3 C
1.1225
Chi V 3 P
6.12682
Es Sum D O
0
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
6
Hbd Count
0
Iac Total
78.3171
Jurs Rasa
0.87891
Jurs Rncg
0.14576
Jurs Rncs
1.24948
Jurs Rpcg
0.14479
Jurs Rpcs
5.94529
Jurs Rpsa
0.12108
Jurs Sasa
578.728
Jurs Tasa
508.654
Jurs Tpsa
70.0736
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
108.235
Shadow Xz
56.9585
Shadow Yz
50.8882
Shadow Nu
2.64911
Tcm Name2
WU WEI ZI
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/7110.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.42153
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
0
Es Sum Ss O
34.477
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4719
Kappa 2 Am
8.14377
Kappa 3 Am
3.29885
Num Chains
6
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
4.123
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.165
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
11.149
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
66.1472
Jurs Dpsa 3
53.3535
Jurs Fnsa 1
0.44285
Jurs Fnsa 2
-1.05252
Jurs Fnsa 3
-0.05556
Jurs Fpsa 1
0.55714
Jurs Fpsa 2
0.61084
Jurs Fpsa 3
0.03663
Jurs Pnsa 1
256.29
Jurs Pnsa 2
-609.12
Jurs Pnsa 3
-32.1541
Jurs Ppsa 1
322.437
Jurs Ppsa 3
21.1995
Jurs Wnsa 1
148.322
Jurs Wnsa 2
-352.515
Jurs Wnsa 3
-18.6085
Jurs Wpsa 1
186.604
Jurs Wpsa 3
12.2687
Num Pi Bonds
0
Tcm Name En
Chinese MagnoIiavine
Admet Psa 2 D
53.58
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.966
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.95
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
5.067
Admet Ext Ppb
4.25527
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
29
Rad Of Gyration
3.0865
Shadow Xyfrac
0.6059
Shadow Xzfrac
0.68505
Shadow Yzfrac
0.75466
Strain Energy
87.93
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
400.189
Molecular Sasa
629.115
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8411
Shadow Ylength
12.0365
Shadow Zlength
5.60228
Admet Bbb Level
1
Molecular Savol
546.389
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.509983
Admet Solubility
-6.589
Minimized Energy
40.06
Molecular Weight
400.190
Molecular Volume
336.13
Molecular Weight
400.465
Num Macro Chains
0
Molecular Formula
C23H28O6
Molecular Formula
C23H28O6
Molecular Formula
C23H28O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.406
Admet Ext Hepatotoxic
1.47035
Admet Unknown Alog P98
0
Molecular Surface Area
421.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.083
Admet Ext Ppb Applicability#Md
9.50558
Fda Maximum Daily Dose (Fdamdd)
0.113
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0603
Admet Ext Ppb Applicability#Mdpvalue
0.977097
Molecular Fractional Polar Surface Area
0.131
Admet Ext Hepatotoxic Applicability#Md
9.02999
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019776
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.441921
Quantitative Estimate Of Drug Likeness（Qed）
0.754